smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
N#CC[C@@H](N)C(=O)O	1607293	BXRLWGXPSRYJDZ-GSVOUGTGSA-N	114.104	-0.688	30	40	ABEB	biogenic,in-vitro
C[C@H]1CS(=O)(=O)O1	1732529	BGWPGTTVDNPPHQ-VKHMYHEASA-N	122.145	-0.265	30	40	ABEB	
N#CC1(NC(=O)CN)CC1	95347811	MBFFLGPTLYNLBO-UHFFFAOYSA-N	139.158	-0.883	30	40	ABEB	in-vitro
C#C[C@@H]1C[C@@]1(N)C(=O)O	219146947	PFLOPDCHKACRDW-XINAWCOVSA-N	125.127	-0.578	30	40	ABEB	
N=C(N)NCCCS	4809424	ZDCHJYOJRXOAAO-UHFFFAOYSA-N	133.220	-0.211	30	40	ABEB	
CN(C)NCCC#N	19167278	AMIIXRFUWYRVLK-UHFFFAOYSA-N	113.164	-0.034	30	40	ABEB	
N#Cc1ccc(S(N)(=O)=O)nc1	43674153	DQGPUZNSHGEISU-UHFFFAOYSA-N	183.192	-0.399	30	40	ABEB	
CN(CC#N)CC#N	44296135	ODHFXNCHFIWUCX-UHFFFAOYSA-N	109.132	-0.035	30	40	ABEB	
CN1CC[C@@H](C#N)C(=O)C1=O	217784389	ZDRLMVVRXUBBOZ-YFKPBYRVSA-N	152.153	-0.443	30	40	ABEB	
N#Cc1cc(C(=O)O)c(N)[nH]c1=O	3888503	WSSUAZKRKXPQHH-UHFFFAOYSA-N	179.135	-0.473	30	40	ABEB	in-vitro
N#Cc1nc[nH]c1C(N)=O	4878707	QBKYWNHLILCGEI-UHFFFAOYSA-N	136.114	-0.620	30	40	ABEB	in-vitro
C=CCN[C@H](CC(=O)O)C(=O)O	113257450	UQALFTSHXGPUDP-RXMQYKEDSA-N	173.168	-0.310	30	40	ABEB	
C=CCn1cc(C(C)=O)c(=O)[nH]c1=O	1398057	SGLXTTNWOLLBMW-UHFFFAOYSA-N	194.190	-0.075	30	40	ABEB	
N#CCN1CC[C@H](CO)C1	51886640	ZQGQJJHBWRMSAU-ZETCQYMHSA-N	140.186	-0.176	30	40	ABEB	
CON(C)C(=O)CC#N	47219218	LVFHKNRQGPZGGE-UHFFFAOYSA-N	128.131	-0.080	30	40	ABEB	
CS(=O)(=O)[C@@H]1C[C@@]1(C#N)C(=O)O	217955620	BELKJRKSYBGVME-XINAWCOVSA-N	189.192	-0.602	30	40	ABEB	
COC(=O)O/N=C(\N)c1ncon1	5511072	FUWUCYMMTDIHGJ-UHFFFAOYSA-N	186.127	-0.527	30	40	ABEB	
C#CC[C@H](N)C(=O)OCC	34596249	KDXHMSSQTZYIIZ-LURJTMIESA-N	141.170	-0.100	30	40	ABEB	
N#CC[C@@]1(O)CCNC1	85877991	MYOSZROWDDDPJT-ZCFIWIBFSA-N	126.159	-0.376	30	40	ABEB	
CCOCN/C(N)=N\C#N	5810814	GYOFNDXYYZXBMV-UHFFFAOYSA-N	142.162	-0.634	30	40	ABEB	
CN(C)[CH-]C(C=[N+](C)C)=NC=[N+](C)C	95730945	DCNQDOWDZCAVDS-UHFFFAOYSA-N	197.306	-0.206	30	40	ABEB	
C#CCN1CC(O)C1	70839617	WIWOVFZQFLOGAB-UHFFFAOYSA-N	111.144	-0.704	30	40	ABEB	
OC[C@H]1C[C@H]2O[C@@H]1[C@H]1O[C@H]21	103881257	OKTMPAIXVWGVLT-XUUWZHRGSA-N	142.154	-0.467	30	40	ABEB	
C[C@@H]1COC[C@@](C#N)(CO)N1	694769305	UJKQGEOVNLAKJD-RNFRBKRXSA-N	156.185	-0.751	30	40	ABEB	
Nc1nc(CS)n[nH]1	40163927	MQEHZCWTEMNIJR-UHFFFAOYSA-N	130.176	-0.183	30	40	ABEB	
C#CCN[C@H]1CCS(=O)(=O)C1	19426641	WUNNONDSJHKMDS-ZETCQYMHSA-N	173.237	-0.604	30	40	ABEB	in-vitro
C[C@H]1OC(=O)/C(=C\N(C)C)C1=O	1582495	IGLMBQZKHYREAW-WEWOIACBSA-N	169.180	-0.054	30	40	ABEB	
OCCOCC#CCOCCO	1699273	IXAWTPMDMPUGLV-UHFFFAOYSA-N	174.196	-0.992	30	40	ABEB	
CC(=O)C(=NO)C(C)=O	17744655	VHMFUIWQKYCNMG-UHFFFAOYSA-N	129.115	-0.005	30	40	ABEB	in-vitro
O=CCO	8215746	WGCNASOHLSPBMP-UHFFFAOYSA-N	60.052	-0.822	30	40	ABEB	endogenous,in-man
C#CC[C@@H](N)COC	51075118	OTXCLTFNOJGVBN-ZCFIWIBFSA-N	113.160	-0.017	30	40	ABEB	
N#C[C@H]1COC[C@H]1O	80227456	KZVPMNPHZILVPO-CRCLSJGQSA-N	113.116	-0.483	30	40	ABEB	
C=CCN[C@H]1COC[C@@H]1O	37872215	XGEVLRDHTNLKIB-BQBZGAKWSA-N	143.186	-0.478	30	40	ABEB	
C=CC[S@](=O)CC[C@@H](N)C(=O)O	4806131	ZFPOSLRBOMJNCZ-SREIQFSDSA-N	191.252	-0.277	30	40	ABEB	
C#CCNCCCN1CCOCC1	6854791	NNJYSKXPUOISCA-UHFFFAOYSA-N	182.267	-0.069	30	40	ABEB	
N#C[C@@H]1COC[C@H]1O	80227458	KZVPMNPHZILVPO-RFZPGFLSSA-N	113.116	-0.483	30	40	ABEB	
CC1=C(O)C(=O)[C@@H](O)CO1	100122034	VOLMSPGWNYJHQQ-BYPYZUCNSA-N	144.126	-0.264	30	40	ABEB	in-vitro,metabolite
N/C(Cn1ccccc1=O)=N/O	13026659	UCSPTQJZYRZFDV-UHFFFAOYSA-N	167.168	-0.405	30	40	ABEB	in-vitro
C=C1C[C@@H]1[C@H](N)C(=O)O	4097507	MPIZVHPMGFWKMJ-WHFBIAKZSA-N	127.143	-0.026	30	40	ABEB	biogenic,in-vitro
C=C1OC(=O)C(N)=C1C(C)=O	11536088	QTOMAGIHKSWYFG-UHFFFAOYSA-N	153.137	-0.141	30	40	ABEB	
C=C(CC(=O)O)C(=O)NC(N)=S	3672011	HGNFNNLYDFZCEF-UHFFFAOYSA-N	188.208	-0.623	30	40	ABEB	
N#Cc1cnc2nonc2n1	82408918	UVQYKTMBBLHPLM-UHFFFAOYSA-N	147.097	-0.116	30	40	ABEB	
Cc1cc(C(=O)NC[C@@H]2CO2)nn1C	95096798	IRFQLVUQYCGPNG-SSDOTTSWSA-N	195.222	-0.143	30	40	ABEB	
CN1CCN(C)[C@@H](C#N)C1	101378264	YUFMUIKTQBHZOZ-ZETCQYMHSA-N	139.202	-0.244	30	40	ABEB	in-vitro
C#CCNCC(=O)O	1858411	XSJLQGMTIHCDSS-UHFFFAOYSA-N	113.116	-0.706	30	40	ABEB	in-vitro
N#CCn1ncnn1	5906576	YWTCGGHKHQPYIG-UHFFFAOYSA-N	109.092	-0.803	30	40	ABEB	
N#C[C@@]12C[C@]1(C#N)C(N)=NC2=O	6668775	FJCRDVCMVAGZEN-NKWVEPMBSA-N	160.136	-0.693	30	40	ABEB	
N#CCN(C#N)CC#N	39073447	OBAPDVQYEJVGNB-UHFFFAOYSA-N	120.115	-0.183	30	40	ABEB	
N#CCCNCCO	35102044	ROCLWVMUUOCSKR-UHFFFAOYSA-N	114.148	-0.518	30	40	ABEB	in-vitro
C[C@@H](N)C/C(N)=N/O	70559702	DEHWGLHBJIDNSE-GSVOUGTGSA-N	117.152	-0.530	30	40	ABEB	
C1CN(CCOC[C@H]2CO2)CCO1	95095883	STKPOFHDVPPKEF-VIFPVBQESA-N	187.239	-0.266	30	40	ABEB	
C#CCNC(=O)CCNC1CSC1	308354724	ALKYUSXDRCUUEN-UHFFFAOYSA-N	198.291	-0.169	30	40	ABEB	
N#Cc1cnn(C(N)=S)c1N	6495096	DQNCREYHUTYEHV-UHFFFAOYSA-N	167.197	-0.571	30	40	ABEB	
O=C(CCCCC(=O)NO)NO	4706540	ZOWOMQHGTYQRDI-UHFFFAOYSA-N	176.172	-0.442	30	40	ABEB	
O=C1NC(=O)[C@H](CS)N1	5411549	OTZNOKBPJBCNJO-REOHCLBHSA-N	146.171	-0.876	30	40	ABEB	
ON=Cc1ccnc(O)n1	253532471	XBWGLAJSRHRQSF-UHFFFAOYSA-N	139.114	-0.010	30	40	ABEB	
CC(C)=NNC(=N)N[N+](=O)[O-]	4546947	KEOGPNLFEYIYLR-UHFFFAOYSA-N	159.149	-0.312	30	40	ABEB	
CC/C=N/N=C(N)N	16931524	PDLUEZCGOCZWDX-XVNBXDOJSA-N	114.152	-0.344	30	40	ABEB	
Cc1c(C#N)c(O)[nH]c(=O)c1CCO	16951272	AYYACMVBGCDRQV-UHFFFAOYSA-N	194.190	-0.205	30	40	ABEB	
CC#CCNC1CS(=O)(=O)C1	306163674	HSQQQEOTXBRBBE-UHFFFAOYSA-N	173.237	-0.604	30	40	ABEB	
N#Cc1ccnn2nnnc12	12769577	RYDXLWBJEHUASO-UHFFFAOYSA-N	146.113	-0.609	30	40	ABEB	
CN1C(=N)/C(=N\O)C(=O)N(C)C1=O	100061991	RXJMQEAZFSRRPW-XINCGXQWSA-N	184.155	-0.682	30	40	ABEB	
Nc1nonc1/C(=N/O)N1CCCC1	100177201	XJYWZBLNSLHESR-CLFYSBASSA-N	197.198	-0.117	30	40	ABEB	
Nc1nc(/C(=N\O)C(=O)O)cs1	5161637	URGSBEYHHRKMJL-FPYGCLRLSA-N	187.180	-0.012	30	40	ABEB	
N#C[C@@]1(N)CN2CC[C@H]1C2	256053478	RPGMIJLSYWUKON-NKWVEPMBSA-N	137.186	-0.457	30	40	ABEB	
NC(=O)C[C@H]1CO1	2017511	GYHZLNKMZPYTFB-VKHMYHEASA-N	101.105	-0.739	30	40	ABEB	
C#CC1CS(=O)(=O)C1	585670009	WWWXHHGHDCIGEG-UHFFFAOYSA-N	130.168	-0.336	30	40	ABEB	
CCC(=O)ON[N+](=O)[O-]	1732519	AGOLJZMMMXTHAD-UHFFFAOYSA-N	134.091	-0.364	30	40	ABEB	
C#C[C@@]1(O)CC[C@H]2CO[C@@H]1O2	15106257	XXRFAEWHLDWQRC-XLPZGREQSA-N	154.165	-0.114	30	40	ABEB	
N#Cc1c(C#N)c(N)n(N)c1N	127744	QLOQIWYZKJKMSR-UHFFFAOYSA-N	162.156	-0.890	30	40	ABEB	
C[C@H]1OC/C(=C\NN)C1=O	159677	FLFUMHVUGDJIHY-FTXHYJFRSA-N	142.158	-0.679	30	40	ABEB	
N#Cc1cccnc1S(N)(=O)=O	43674142	LRZCSINMDPLNLP-UHFFFAOYSA-N	183.192	-0.399	30	40	ABEB	
C/C(N)=C1\C(=O)COC1=O	103702103	LAWVAFWVVRDJRM-HYXAFXHYSA-N	141.126	-0.655	30	40	ABEB	
CC(C)N(O)C(=O)C(=O)O	5298708	QVIOSGUKMDGWNN-UHFFFAOYSA-N	147.130	-0.303	30	40	ABEB	in-vivo,metabolite
N/C(=N\[N+](=O)[O-])Nc1ccccn1	5940534	SPUYZKOEXJJZQF-UHFFFAOYSA-N	181.155	0.000	30	40	ABEB	
C#CCOC(=O)CN	34406339	LVXKXXVVNAOYRJ-UHFFFAOYSA-N	113.116	-0.879	30	40	ABEB	
CCS(=O)(=O)C[C@@H]1C[C@@]1(N)C#N	96525657	MQYNDVBFMGXNHS-NKWVEPMBSA-N	188.252	-0.338	30	40	ABEB	
C[C@@H](O)C#CCOCCO	5531348	MQQIWYPOMQRMSL-SSDOTTSWSA-N	144.170	-0.621	30	40	ABEB	
C#CCNC(=O)CC#N	19430382	UWMHFSKISKQAEA-UHFFFAOYSA-N	122.127	-0.351	30	40	ABEB	in-vitro
N#Cc1ncc(O)nc1C(N)=O	94968029	NVGOUZXAYABOLD-UHFFFAOYSA-N	164.124	-0.847	30	40	ABEB	
NCCC/C(N)=N/O	70603423	YXAFRXCCWGNZFW-UHFFFAOYSA-N	117.152	-0.528	30	40	ABEB	
C[C@H](O)[C@@H](N)/C(O)=N/O	72232190	GDHYTCIGBOOCDX-STHAYSLISA-N	134.135	-0.960	30	40	ABEB	
CNS(=O)(=O)CC#N	44509338	YPMBYTYHUVEANE-UHFFFAOYSA-N	134.160	-0.941	30	40	ABEB	
C=C[C@H](O)CCN	26896732	GTYDVILRLCJUHL-YFKPBYRVSA-N	101.149	-0.118	30	40	ABEB	
N#Cc1c2n(c(=O)[nH]c1=O)CCCC2	3394374	UDOHDJYYPOIKDP-UHFFFAOYSA-N	191.190	-0.255	30	40	ABEB	biogenic
CCS(=O)(=O)C[C@@H]1C[C@]1(N)C#N	96525653	MQYNDVBFMGXNHS-BQBZGAKWSA-N	188.252	-0.338	30	40	ABEB	
N[C@@H](CCCC=O)C(=O)O	1529204	GFXYTQPNNXGICT-YFKPBYRVSA-N	145.158	-0.233	30	40	ABEB	endogenous,in-man
C(=N/Nc1nn[nH]n1)\c1ccc[nH]1	408979859	STAVSVKOCVMRMR-XBXARRHUSA-N	177.171	-0.026	30	40	ABEB	
CCCCNC[C@H](O)C=O	1758494	XKTSSTWIRAVHEZ-ZETCQYMHSA-N	145.202	-0.064	30	40	ABEB	
CC(C)[C@@H]1COC[C@@](C#N)(CO)N1	307512006	CKFBBXCLEOLHMF-DTWKUNHWSA-N	184.239	-0.115	30	40	ABEB	
C[C@](C#N)(CO)/N=N\[C@](C)(C#N)CO	100523478	VUDVPVOIALASLB-XWDAHAJWSA-N	196.210	-0.012	30	40	ABEB	
C[C@@H]1C(=O)C(=O)C=CN1C	13831143	ORRXMVISQFUGSY-RXMQYKEDSA-N	139.154	-0.028	30	40	ABEB	
N#CCCNCCN	21983212	NSQSYCXRUVZPKI-UHFFFAOYSA-N	113.164	-0.552	30	40	ABEB	
N#Cc1ncn(CCN)n1	61841747	FXHMENSHCHMPQZ-UHFFFAOYSA-N	137.146	-0.892	30	40	ABEB	in-vitro
CS(=O)(=O)[C@H]1CC[C@](N)(C#N)C1	217934334	JWGHHSGPIHXRHH-NKWVEPMBSA-N	188.252	-0.195	30	40	ABEB	
O=CCN1CCC1	101821201	CSPKZEDYCVJDOT-UHFFFAOYSA-N	99.133	-0.109	30	40	ABEB	
CCOC(=O)Cn1cnc(C#N)n1	60060452	XOJPMYICABHJRO-UHFFFAOYSA-N	180.167	-0.287	30	40	ABEB	in-vitro
O=C(C[n+]1ccccc1)NO	15767285	JZWRQSSQRKYRTF-UHFFFAOYSA-O	153.161	-0.521	30	40	ABEB	
C[C@@H](/C(N)=N\O)N1CCCC1=O	16102474	DIHRJCILLJBVPJ-YFKPBYRVSA-N	171.200	-0.256	30	40	ABEB	
CCc1nc(O)[nH]c(=O)c1C#N	74339808	SPWXTMBVXMSFTL-UHFFFAOYSA-N	165.152	-0.090	30	40	ABEB	
CCS(=O)(=O)C[C@H]1C[C@]1(N)C#N	96525655	MQYNDVBFMGXNHS-RQJHMYQMSA-N	188.252	-0.338	30	40	ABEB	
CO[C@@H]1O[C@@H](OC)[C@@H](C#N)[C@@H]1O	217702255	QLHMNQHIGWCKCH-VWDOSNQTSA-N	173.168	-0.538	30	40	ABEB	
Cn1ncc(CC#N)n1	218258593	KTANEGWCDXJPOJ-UHFFFAOYSA-N	122.131	-0.119	30	40	ABEB	
CS(=O)(=O)OCCC#N	1628365	XZXUHRRXUGMTRH-UHFFFAOYSA-N	149.171	-0.124	30	40	ABEB	
CO[C@@H]1O[C@@H](OC)[C@@H]2O[C@H]12	59991055	WRQCLMMIUNEMJC-JGWLITMVSA-N	146.142	-0.271	30	40	ABEB	
C#CCS(=O)(=O)O	5112407	UOCCVDMCNJYVIW-UHFFFAOYSA-N	120.129	-0.493	30	40	ABEB	
C#CCOC[C@@H]1CNC(=S)O1	5500409	GRCXRCCKFVZMAP-LURJTMIESA-N	171.221	-0.091	30	40	ABEB	
C[C@@](N)(CS)C(=O)O	13525846	NZBONMFLYFGTAC-SCSAIBSYSA-N	135.188	-0.282	30	40	ABEB	in-vitro
C#CCOCC(=O)OC	34958354	AIQJXQPQNMKDGJ-UHFFFAOYSA-N	128.127	-0.191	30	40	ABEB	
C#CCOCC1(CO)N=N1	1776011285	HWBURUPASUVKBO-UHFFFAOYSA-N	140.142	-0.209	30	40	ABEB	
COc1nc(C#N)nc(N(C)C)n1	98452	KKZUHTMZIMPXEU-UHFFFAOYSA-N	179.183	-0.182	30	40	ABEB	aggregator
N#Cc1nonc1N1CCOCC1	13844195	BRLLIJWGTURJLT-UHFFFAOYSA-N	180.167	-0.222	30	40	ABEB	
CS(=O)(=O)C1(/C(N)=N\O)CCC1	96524308	NEUSDYOTECCGSD-UHFFFAOYSA-N	192.240	-0.300	30	40	ABEB	
N=C(N)N/N=C\c1ccc[nH]1	104391359	KPLSTJVTISYPSF-WMZJFQQLSA-N	151.173	-0.168	30	40	ABEB	
C=C1C(=O)OC[C@@H]1C(=O)O	1714188	WRYOVLZFCPKDCZ-BYPYZUCNSA-N	142.110	-0.200	30	40	ABEB	
N#CCS(=O)CC#N	2555847	WPJINIOPTBCURQ-UHFFFAOYSA-N	128.156	-0.218	30	40	ABEB	
CCS(=O)(=O)[C@H]1C[C@@]1(C#N)CO	217964886	PNXOESANRMPWEB-NKWVEPMBSA-N	189.236	-0.304	30	40	ABEB	
CC1(C)[C@@H](C#N)C(=O)NC(=O)[C@@H]1C#N	1638482	WNUGDXSWWKZTSV-WDSKDSINSA-N	191.190	-0.051	30	40	ABEB	in-vitro
C[N+]1(C)C[C@H](O)C[C@H]1C(=O)O	4097497	MUNWAHDYFVYIKH-RITPCOANSA-O	160.193	-0.719	30	40	ABEB	endogenous,in-man
CN[P+](NC)(NC)NC	4174696	WLWIHRYXJFPRCN-UHFFFAOYSA-N	151.174	-0.458	30	40	ABEB	
O=C(CC[C@@H]1CCC(=O)ON1)NO	5496931	GAWDCRUCOUYVGK-RXMQYKEDSA-N	188.183	-0.518	30	40	ABEB	
C=CCO[C@H]1CS(=O)(=O)C[C@@H]1O	3098910	FOPJSWUFDQDSJJ-BQBZGAKWSA-N	192.236	-0.653	30	40	ABEB	
N#CCN1CCC[C@@H]1CO	34604181	SGQOSZCZBSODLV-SSDOTTSWSA-N	140.186	-0.033	30	40	ABEB	
CNS(=O)(=O)c1ccc(C#N)cn1	70453830	WHLFTGLYNXALRK-UHFFFAOYSA-N	197.219	-0.139	30	40	ABEB	
CN(C)/C=N/C(N)=S	2508416	OYLKAJRZGTZKKB-ZZXKWVIFSA-N	131.204	-0.180	30	40	ABEB	
CN1N=C[C@@H](C#N)[C@@H]1N	25623790	BLZSMRKXRMTOGL-RFZPGFLSSA-N	124.147	-0.658	30	40	ABEB	
CC#Cc1c[nH]c(=O)nc1N	39049741	QNNARSZPGNJZIX-UHFFFAOYSA-N	149.153	-0.277	30	40	ABEB	
CC(C)NC(=O)[C@@H](N)C#N	96125919	AHAXVIFRWMORNJ-YFKPBYRVSA-N	141.174	-0.638	30	40	ABEB	
COC(=O)Cn1cccc(C#N)c1=O	231784551	NPKZMMTYBRKJKE-UHFFFAOYSA-N	192.174	-0.107	30	40	ABEB	
NC(N)=N/N=C/c1ccncc1	31647750	NCQGVVAEVIWCSK-VZUCSPMQSA-N	163.184	-0.311	30	40	ABEB	
O/N=C1/COCO1	100247561	XEHVHZNWYPPISD-ARJAWSKDSA-N	103.077	-0.222	30	40	ABEB	
CC(=O)NCCCN(O)C(C)=O	514288026	KCBOUBDARKABRM-UHFFFAOYSA-N	174.200	-0.250	30	40	ABEB	biogenic,in-vitro
O=[S@@]1OC[C@@H](F)O1	90558735	KFJPWGWEQDFGDD-WISBUPLHSA-N	126.108	-0.093	30	40	ABEB	
O=C1N=C(O)C(=O)C(O)=C1[N+](=O)[O-]	6613353	RHRRPJRYHDFADE-UHFFFAOYSA-N	186.079	-0.902	30	40	ABEB	
CNC[C@@H](C)/C(N)=N/O	70603426	POECBSYGVLEUSN-SCSAIBSYSA-N	131.179	-0.412	30	40	ABEB	
O=C1C=CN[C@H]2C(=O)C=CN[C@H]12	16137437	CSDOFISBOJSDKO-OCAPTIKFSA-N	164.164	-0.904	30	40	ABEB	
O=C1N(C[C@H]2CO2)CCN1C[C@@H]1CO1	17125410	GISIUPLDCAPAPK-OCAPTIKFSA-N	198.222	-0.478	30	40	ABEB	
C#CCN1CCN(C)CC1	26820235	NOXAORINZJERRC-UHFFFAOYSA-N	138.214	-0.133	30	40	ABEB	in-vitro
O=C[C@H]1C[C@H]1C(=O)O	5157082	VOVAKSXCTQYGIH-QWWZWVQMSA-N	114.100	-0.094	30	40	ABEB	
N#CCCOCC#CCO	5620490	WZFIPSCUBUJRHX-UHFFFAOYSA-N	139.154	-0.088	30	40	ABEB	
C=C1C[C@H]1[C@H](N)C(=O)O	6361666	MPIZVHPMGFWKMJ-UHNVWZDZSA-N	127.143	-0.026	30	40	ABEB	biogenic,in-vitro
N#CCc1nnn[nH]1	12362029	XONQDQHBPSHLPD-UHFFFAOYSA-N	109.092	-0.734	30	40	ABEB	
N#CCCNCCN1CCOCC1	20267823	ZNDCJNWMQMVSQG-UHFFFAOYSA-N	183.255	-0.178	30	40	ABEB	
C#C[C@](C)(N)C(=O)O	32501214	CDDYDNDKMRLQEC-YFKPBYRVSA-N	113.116	-0.578	30	40	ABEB	
C#CCNS(=O)(=O)CCC	42011827	KJVKERBQRYFSAS-UHFFFAOYSA-N	161.226	-0.051	30	40	ABEB	
CC[C@H](C)[C@@H](N)C(=O)NO	69635477	GMKATDLSKRGLMZ-CRCLSJGQSA-N	146.190	-0.135	30	40	ABEB	
Cc1c(/C=N/O)no[n+]1[O-]	1394432	GNKUUIUZMOAXHJ-GORDUTHDSA-N	143.102	-0.575	30	40	ABEB	
C=CCn1nnc(NC(C)=O)n1	10010750	WKWQODRMBUOHPH-UHFFFAOYSA-N	167.172	-0.183	30	40	ABEB	
C[C@@H](CN)/C(N)=N/O	70559703	NRGNZCHOILLCNW-VKHMYHEASA-N	117.152	-0.672	30	40	ABEB	
CCN(CC)C[C@@H](O)C=O	1653261	UUBWXHQORZPYFQ-SSDOTTSWSA-N	145.202	-0.112	30	40	ABEB	
COC(=O)[C@H](C)C=O	6036071	HWYJZXYVLPKDLM-SCSAIBSYSA-N	116.116	-0.006	30	40	ABEB	in-vitro
C[C@H](C(=O)O)n1cnc(C#N)n1	60060380	MOPPYLLVEPJQIC-SCSAIBSYSA-N	166.140	-0.205	30	40	ABEB	in-vitro
COc1nc(N)nc(OC)c1C#N	223700904	KFCHAMJAXCJWFA-UHFFFAOYSA-N	180.167	-0.052	30	40	ABEB	
C=C(C)[C@H](O)CO	5158320	HBHXLSPUXXXICF-RXMQYKEDSA-N	102.133	-0.084	30	40	ABEB	
CCS(=O)(=O)[C@@H]1C[C@@]1(C#N)C=O	217964090	ATKVRYGRXCSHTK-RNFRBKRXSA-N	187.220	-0.098	30	40	ABEB	
N#C[C@H]1COC[C@H](N)C1	260881451	NLIQPECIIHRPJE-NTSWFWBYSA-N	126.159	-0.126	30	40	ABEB	
C/C=N/N(C)C(=N)N	334138594	GCFFFHCGANTGOF-XVNBXDOJSA-N	114.152	-0.183	30	40	ABEB	
CC(C)=NNC(=N)NO	408722931	HWZGUKQAAXXXFD-UHFFFAOYSA-N	130.151	-0.115	30	40	ABEB	
COC(=O)/C=N/O	104242325	FOOPJRSDKYBEGG-DUXPYHPUSA-N	103.077	-0.381	30	40	ABEB	
N#CCCNC(=O)CC#N	2143503	GCHQMCKKAWIARE-UHFFFAOYSA-N	137.142	-0.070	30	40	ABEB	
Cc1nc(N)[nH]c(=O)c1CC#N	20293709	STRROINUPAGYRM-UHFFFAOYSA-N	164.168	-0.273	30	40	ABEB	
CC#CCn1cnn(C)c1=O	95455400	WUAVXQXJGNNPDH-UHFFFAOYSA-N	151.169	-0.395	30	40	ABEB	
C=C[C@]1(S(C)(=O)=O)CO1	217757563	VXTYMOJVIDSWKH-YFKPBYRVSA-N	148.183	-0.057	30	40	ABEB	
C#CCN(CC)CCO	1695249	QZVMWISIYUJIDT-UHFFFAOYSA-N	127.187	-0.066	30	40	ABEB	
N#C[C@@H]1CCCN(S(N)(=O)=O)C1	167481163	IEGMCTIJTXCCDT-LURJTMIESA-N	189.240	-0.575	30	40	ABEB	
CS(=O)(=O)[C@@H]1C[C@@]1(C#N)CO	217955434	YDEILFGJIUGEGO-PHDIDXHHSA-N	175.209	-0.694	30	40	ABEB	
CC(=O)ONC(=N)c1nonc1N	4529889	SCGXAXFUMOPXND-UHFFFAOYSA-N	185.143	-0.955	30	40	ABEB	
N#Cc1cnn2c(O)ncnc12	16977432	WKLFOEXJOITUBC-UHFFFAOYSA-N	161.124	-0.298	30	40	ABEB	
N#CCCNCCNCCC#N	19229903	RHRVANRKEISTIR-UHFFFAOYSA-N	166.228	-0.007	30	40	ABEB	
CCOC(=O)/C=N/NC(N)=S	169461544	QSBQYCIPLZUWOW-XVNBXDOJSA-N	175.213	-0.632	30	40	ABEB	
C#CCN[C@H]1CCOC1	70962366	ZAXXPESMLYYBCM-ZETCQYMHSA-N	125.171	-0.002	30	40	ABEB	
C#C[C@H]1CC[C@@H](C(=O)O)N1	104730340	JWOHRHJMTNGZBX-WDSKDSINSA-N	139.154	-0.175	30	40	ABEB	
C=CCNC(=O)C(=O)N1CCCC1	170376617	LTGOCGGERHEVAW-UHFFFAOYSA-N	182.223	-0.089	30	40	ABEB	
NC(=S)N=CN1CCOCC1	254838553	PCKYSXNRZNCSRU-UHFFFAOYSA-N	173.241	-0.410	30	40	ABEB	
C=C(C(=O)O)[C@H](N)C(=O)O	5157367	UAMWJYRYDNTFAQ-VKHMYHEASA-N	145.114	-0.961	30	40	ABEB	
N#Cc1ccc(N)c(S(N)(=O)=O)c1	39054574	QDRZCTURWDQVCY-UHFFFAOYSA-N	197.219	-0.212	30	40	ABEB	
NOC(=O)[C@H]1CCOC1	39083005	MAIXEXQNYYJHMP-BYPYZUCNSA-N	131.131	-0.560	30	40	ABEB	
COc1nc(N)ncc1C#N	39048592	AQWHMZLJILFROC-UHFFFAOYSA-N	150.141	-0.061	30	40	ABEB	in-vitro
CS(=O)(=O)[C@@H]1C[C@]1(C#N)C=O	217954633	RQEBEYHIFYYCMQ-RITPCOANSA-N	173.193	-0.488	30	40	ABEB	
CO[C@H]1O[C@@H](OC)[C@@H]2O[C@H]12	59991054	WRQCLMMIUNEMJC-FBXFSONDSA-N	146.142	-0.271	30	40	ABEB	
C=C(C)S(N)(=O)=O	112999411	JHHIBGYNKSWPMJ-UHFFFAOYSA-N	121.161	-0.192	30	40	ABEB	in-vitro
C=C[C@@H](O)CN1CC1	2038502	MJVIZWIQHKRBPI-ZCFIWIBFSA-N	113.160	-0.151	30	40	ABEB	
N#CCN1CCC[C@@H](C(N)=O)C1	19434910	USSNWAWAEPJOAO-SSDOTTSWSA-N	167.212	-0.293	30	40	ABEB	
N#CC[C@@H]1CNCCN1	26898487	TVKAZNBVXZKTAV-ZCFIWIBFSA-N	125.175	-0.539	30	40	ABEB	
C#CC[C@@](C)(N)C(=O)O	39072707	FSBNDYYRTZBHAN-ZCFIWIBFSA-N	127.143	-0.188	30	40	ABEB	
N#CCc1nn(CCO)c(N)c1C#N	110117	WNNTXFRKLPWXSA-UHFFFAOYSA-N	191.194	-0.605	30	40	ABEB	
O=C[C@H](O)CN1CCCC1	1843248	KTGTUOUQPWDKIM-SSDOTTSWSA-N	143.186	-0.358	30	40	ABEB	
[O-][n+]1cc(/C=N/O)n(O)c1	105344631	UVRHLEYTALDIMN-ORCRQEGFSA-N	143.102	-0.833	30	40	ABEB	
CN1N=C[C@H](C#N)[C@@H]1N	25623797	BLZSMRKXRMTOGL-CRCLSJGQSA-N	124.147	-0.658	30	40	ABEB	
OC1([C@H]2CO2)CCOCC1	23789814	MAIDVHVZVTXOOB-ZCFIWIBFSA-N	144.170	-0.073	30	40	ABEB	
N#CCc1ccc(=O)[nH]n1	82447387	XYNKXVHCQCQHRK-UHFFFAOYSA-N	135.126	-0.164	30	40	ABEB	
CS(=O)(=O)[C@@H]1C[C@H]1C#N	217752543	ZMIIPDBEJDEVFS-CRCLSJGQSA-N	145.183	-0.057	30	40	ABEB	
NCCCCNC(=O)/C=N/O	20157059	XIENUVZUGJYWRC-WEVVVXLNSA-N	159.189	-0.699	30	40	ABEB	
C=CCOC(O)O	20230826	OCDOHPNPGFFICS-UHFFFAOYSA-N	104.105	-0.543	30	40	ABEB	
N#C[C@@]12C[C@@]1(C#N)C(=O)NC2=O	100018015	OBZYXZZEDIFHRY-RNFRBKRXSA-N	161.120	-0.934	30	40	ABEB	
ON=C1COCO1	382177293	XEHVHZNWYPPISD-UHFFFAOYSA-N	103.077	-0.222	30	40	ABEB	
C[C@H](N)[C@H](C#N)C(N)=S	66323313	REJBMKMSTYYIIN-IMJSIDKUSA-N	143.215	-0.241	30	40	ABEB	
Nc1ncnc(N)c1/C=N\O	104058183	BZFIGHILKMPLOG-LAFDYMOFSA-N	153.145	-0.551	30	40	ABEB	
O=C1CC(CO)=NC=C1O	100029555	QNSMCAKGWCCFDZ-UHFFFAOYSA-N	141.126	-0.208	30	40	ABEB	
C=C1C[C@@H](N)[C@@H]1C(=O)O	199747577	SGMZRDANDOGMOK-RFZPGFLSSA-N	127.143	-0.026	30	40	ABEB	
CS(=O)(=O)N(CC#N)CC#N	1088629	QAOGGEMEOODGFR-UHFFFAOYSA-N	173.197	-0.705	30	40	ABEB	
O=C1CCOC2=C1COC2=O	1594777	CGCAHEDRSBRAIM-UHFFFAOYSA-N	154.121	-0.213	30	40	ABEB	
COC[C@@](C)(N)C#N	45209296	ZCDCBMIBQMEIQA-YFKPBYRVSA-N	114.148	-0.126	30	40	ABEB	in-vitro
Cc1c(N)cc(C#N)n1CC(N)=O	225857202	JJDYLHHMDAZVCJ-UHFFFAOYSA-N	178.195	-0.264	30	40	ABEB	
Cc1[nH]nc(C(=O)NO)c1[N+](=O)[O-]	4963216	AJOIZMUMCZFZBZ-UHFFFAOYSA-N	186.127	-0.255	30	40	ABEB	
O=C(NO)c1ccc(O)c(O)c1O	5395399	ZBVCZYANRCUQOU-UHFFFAOYSA-N	185.135	-0.078	30	40	ABEB	
C[S@@+]1CC[C@H](C(=O)O)N1	17129121	QIQGSRUNFMOWCE-MOFOKWOHSA-O	148.207	-0.404	30	40	ABEB	
C#C[C@]1(O)C=C[C@H]2CO[C@H]1O2	101078727	ARZBZJFJOOUETL-FXQIFTODSA-N	152.149	-0.338	30	40	ABEB	
C/N=C(/NC)N(C)C	4777933	NCSXOMQDXHCTOY-UHFFFAOYSA-N	115.180	-0.247	30	40	ABEB	
C#CCN1CCN(C(C)=O)CC1	41635675	IUAFKLWCODTXIO-UHFFFAOYSA-N	166.224	-0.216	30	40	ABEB	
COC(=O)C#Cc1cnn(C)c1	70835348	REXRQBJEEZFMDV-UHFFFAOYSA-N	164.164	-0.055	30	40	ABEB	
CO/N=C/[C@H]1C=NNC1=O	100925899	JILSJCGSBGHKRN-XIRLSSTHSA-N	141.130	-0.650	30	40	ABEB	
C=C1C(=O)OC[C@H]1C(=O)O	5080407	WRYOVLZFCPKDCZ-SCSAIBSYSA-N	142.110	-0.200	30	40	ABEB	
C=CCN1C(=O)NC(=O)C1=O	2647845	SKHLVUPSTBNLMM-UHFFFAOYSA-N	154.125	-0.749	30	40	ABEB	in-vitro
CC1(N=S=O)COS(=O)OC1	4758090	QVBLVVUFBYPKOA-UHFFFAOYSA-N	197.237	-0.233	30	40	ABEB	
C#CCn1cc(CC(=O)OC)nn1	96527948	XECXURVHMNIPRB-UHFFFAOYSA-N	179.179	-0.373	30	40	ABEB	
COC(=O)C#CC(C)(C)O	5379407	JYWXWZYQRNCVPV-UHFFFAOYSA-N	142.154	-0.066	30	40	ABEB	
NC(=O)C1(/C(N)=N/O)CCOCC1	44784586	UWDYZMUCDJQYBQ-UHFFFAOYSA-N	187.199	-0.985	30	40	ABEB	
N#C/C(=N\O)c1ncon1	1273173	GUQPCELUXYNPLH-XVNBXDOJSA-N	138.086	-0.229	30	40	ABEB	
Nc1nnc(/C=N/O)s1	39140494	LJLKJYHRBBXHCF-ORCRQEGFSA-N	144.159	-0.072	30	40	ABEB	
C#C[C@H](N)C(=O)O	5112421	DSUAJFIEKRKPEE-VKHMYHEASA-N	99.089	-0.969	30	40	ABEB	in-vivo
COC(=O)[C@@H]1O[C@@H]1[C@@H]1O[C@@H]1C	4777874	QMCUEOPFERTFEQ-KVTDHHQDSA-N	158.153	-0.286	30	40	ABEB	
NCC#CCCO	104592414	XJAHFKYPLPLAOF-UHFFFAOYSA-N	99.133	-0.669	30	40	ABEB	
NC(N)=NCC[C@@H]1CCCCN1	231551915	QWLDTWUAJQSUBN-ZETCQYMHSA-N	170.260	-0.208	30	40	ABEB	
N#CC(CN)CN	85400386	HPTHDSHGVNERQV-UHFFFAOYSA-N	99.137	-0.956	30	40	ABEB	
C[C@@H]1COC[C@](C#N)(CO)N1	694769308	UJKQGEOVNLAKJD-RQJHMYQMSA-N	156.185	-0.751	30	40	ABEB	
O=C(CNc1nncs1)NO	5497622	KTBNMHODVFGJNL-UHFFFAOYSA-N	174.185	-0.545	30	40	ABEB	
NC(=O)N1CCC(=NO)CC1	9428867	OVVHXQHDXBWHKL-UHFFFAOYSA-N	157.173	-0.009	30	40	ABEB	in-vitro
OCC#Cc1cnccn1	69048717	GWYFKZJQFPOHEL-UHFFFAOYSA-N	134.138	-0.180	30	40	ABEB	
C#CCNC1COC1	82487787	MHDGXUFFYJYSPH-UHFFFAOYSA-N	111.144	-0.392	30	40	ABEB	
C/C(=N\O)[C@@H](CO)S(C)(=O)=O	96524661	CXZCZCFZZWDLNN-YWSOBTQUSA-N	181.213	-0.758	30	40	ABEB	
N#CCC1=NCCN1	100471383	CWDFRBNFCCNDKB-UHFFFAOYSA-N	109.132	-0.098	30	40	ABEB	in-vitro
C#CCn1ccnn1	39271100	BBMDEASYWHQDKZ-UHFFFAOYSA-N	107.116	-0.089	30	40	ABEB	
C#CCn1ncn2nccc2c1=O	1888909463	WIXQTVABQVIHKX-UHFFFAOYSA-N	174.163	-0.476	30	40	ABEB	
CC(=O)N(O)C(C)=O	1585059	PRIMJAQHWZOVPD-UHFFFAOYSA-N	117.104	-0.229	30	40	ABEB	
CCOC(=O)CS(=O)(=O)CC#N	36337295	UVGYFNCNYUUFJG-UHFFFAOYSA-N	191.208	-0.512	30	40	ABEB	
N#CC1CCN(S(N)(=O)=O)CC1	160917447	BWTKCSGZRSCFIZ-UHFFFAOYSA-N	189.240	-0.575	30	40	ABEB	
N#C[C@H]1CNC(=O)N=C1O	91363874	QAQOQOILIGGUQK-VKHMYHEASA-N	139.114	-0.194	30	40	ABEB	
NC(N)=NC[C@@H]1CCCN1	256055141	ZITUATCZMJMSCS-YFKPBYRVSA-N	142.206	-0.988	30	40	ABEB	
CCS(=O)(=O)[C@H](CO)/C(C)=N\O	96524702	PGMBLORPEABXOP-XOQWBGJWSA-N	195.240	-0.368	30	40	ABEB	
N#CCCN1C(=O)CNC1=O	19431442	BZJSLQQLYCMDND-UHFFFAOYSA-N	153.141	-0.548	30	40	ABEB	
C#C[C@@H](N)[C@H]1CCOC1	83947753	SUUCMNLDMJTMRS-NKWVEPMBSA-N	125.171	-0.017	30	40	ABEB	in-vitro
C=CCc1c[nH]c(=O)[nH]c1=O	1574276	VOBFOFTXJVSVTJ-UHFFFAOYSA-N	152.153	-0.208	30	40	ABEB	
C#CC[n+]1ccc(/C(N)=N/O)cc1	5368601	HTOYXZFMEQHXAZ-UHFFFAOYSA-O	176.199	-0.298	30	40	ABEB	
Cn1cccc1/C=N/NC(=N)NO	16051263	BZSWRVRFOSNXIJ-WEVVVXLNSA-N	181.199	-0.138	30	40	ABEB	
CC(/C=N/N)=N/N	17354802	JCTZSFOYDBIPRW-BPMFVRGZSA-N	100.125	-0.735	30	40	ABEB	
N#CC[C@@]1(N)CCNC1	84327146	HUIGZWUQSQWMLX-ZCFIWIBFSA-N	125.175	-0.409	30	40	ABEB	
CN(C=O)CCC#N	84889052	GNIARTJEBSBYFL-UHFFFAOYSA-N	112.132	-0.012	30	40	ABEB	in-vitro
CC1(CO)COS(=O)OC1	5741581	JFPIBVKMGJPJRZ-UHFFFAOYSA-N	166.198	-0.390	30	40	ABEB	
O=C1CN[C@H](c2cccnc2)N1O	17429660	WYCYRWCJCQMSIM-QMMMGPOBSA-N	179.179	-0.099	30	40	ABEB	
CC1=C(O)C(=O)[C@H](O)CO1	100122032	VOLMSPGWNYJHQQ-SCSAIBSYSA-N	144.126	-0.264	30	40	ABEB	in-vitro,metabolite
C=C1C[C@@H](N)[C@H]1C(=O)O	104591488	SGMZRDANDOGMOK-UHNVWZDZSA-N	127.143	-0.026	30	40	ABEB	
C=CC[S@](=O)C[C@@H](N)C(=O)O	5157911	XUHLIQGRKRUKPH-BLTYZCFWSA-N	177.225	-0.667	30	40	ABEB	endogenous,in-man
C=CCNC(=O)C(=O)NCCOC=C	59483857	IQKMCQCWWIZZHE-UHFFFAOYSA-N	198.222	-0.435	30	40	ABEB	
C=CCN[C@@H]1CCN(C)C1=O	70582720	XQOLQRIRFPZWQM-SSDOTTSWSA-N	154.213	-0.007	30	40	ABEB	
N#CCSC[C@H](N)C(=O)O	1596713	NNDFTEWZSBSSRF-BYPYZUCNSA-N	160.198	-0.345	30	40	ABEB	
CCOC(=O)[C@@H](C(C)=O)[N+](=O)[O-]	2545656	RYJZCTRVMDSKSF-RXMQYKEDSA-N	175.140	-0.216	30	40	ABEB	in-vitro
COC(=O)[C@@H]1O[C@@H]1[C@@H]1O[C@H]1C	4777875	QMCUEOPFERTFEQ-SLPGGIOYSA-N	158.153	-0.286	30	40	ABEB	
CN1COCN/C1=N\C#N	5810853	ZQRRDAGXEAOZLK-UHFFFAOYSA-N	140.146	-0.710	30	40	ABEB	
C=CCN1C(=O)C[C@H](OC(C)=O)C1=O	101130531	UOIJBNMZBLNOFH-ZETCQYMHSA-N	197.190	-0.137	30	40	ABEB	
C=C1[C@@H](C(=O)O)[C@@H]1C(=O)O	161611	XZVHROKAQFFOCA-QWWZWVQMSA-N	142.110	-0.042	30	40	ABEB	biogenic,in-vitro
CCOC(=O)[C@H](C#N)S(C)(=O)=O	1758263	LKHQLXFWSXMARE-YFKPBYRVSA-N	191.208	-0.514	30	40	ABEB	
C=CCSc1nnc(C)c(=O)n1N	1772431	CQWJLUBKVLJKQK-UHFFFAOYSA-N	198.251	-0.061	30	40	ABEB	
N#CCN1CCCNCC1	19407307	BEAHCKBDRXYCCB-UHFFFAOYSA-N	139.202	-0.195	30	40	ABEB	
O=C(CCCCCC(=O)NO)NO	5007960	RTOBIYLLPRNQFR-UHFFFAOYSA-N	190.199	-0.052	30	40	ABEB	
C[S+](C)c1c(O)[nH]c(=O)[nH]c1=O	5049523	WGFJAEKXHQOQRQ-UHFFFAOYSA-O	189.216	-0.994	30	40	ABEB	
C=CCNC(=O)CN1CCCC1=O	70224393	DQIBOFSMSQOHIY-UHFFFAOYSA-N	182.223	-0.089	30	40	ABEB	
C=C(C[C@H](N)C(=O)O)C(=O)O	895334	RCCMXKJGURLWPB-BYPYZUCNSA-N	159.141	-0.571	30	40	ABEB	endogenous,in-man
O=[N+]([O-])C(/C=N/O)=N/Nc1ncn[nH]1	5670165	VVAWBMDYLNFOQG-ZDCAJGCJSA-N	199.130	-0.733	30	40	ABEB	
N/C(=N\O)c1cccnc1N	66055366	FLBDUUYQOPBOLR-UHFFFAOYSA-N	152.157	-0.242	30	40	ABEB	
O=CCCO	1532803	AKXKFZDCRYJKTF-UHFFFAOYSA-N	74.079	-0.432	30	40	ABEB	endogenous,in-man
CN(C)S(=O)(=O)CC#N	32501216	HYLLRLMSCNHPBI-UHFFFAOYSA-N	148.187	-0.599	30	40	ABEB	in-vitro
CC(C)(C#N)CS(N)(=O)=O	90225700	FYOWZIDNYBPKPT-UHFFFAOYSA-N	162.214	-0.175	30	40	ABEB	in-vitro
Cn1cnc([N+](=O)[O-])c1N=C(N)N	13154317	SMUWAUNLNURMSU-UHFFFAOYSA-N	184.159	-0.767	30	40	ABEB	
O=C1CN[C@@H](c2cccnc2)N1O	31672374	WYCYRWCJCQMSIM-MRVPVSSYSA-N	179.179	-0.099	30	40	ABEB	
CCC(=O)NC[C@@H]1CO1	95097013	YILLDFYHUOMXOP-RXMQYKEDSA-N	129.159	-0.089	30	40	ABEB	
N#CCCSc1nnc(O)[nH]c1=O	71405375	QADATCQIYSNPHC-UHFFFAOYSA-N	198.207	-0.124	30	40	ABEB	
CNC(C#CCOC(C)=O)NC	91252267	YFTGRKWCVSDSHE-UHFFFAOYSA-N	170.212	-0.682	30	40	ABEB	
COC[C@H](O)CS	34257041	ORGQUCCTTDAMOK-BYPYZUCNSA-N	122.189	-0.077	30	40	ABEB	
N#CC1(N)CCS(=O)(=O)CC1	49732574	XNOSWQNMMVMDMR-UHFFFAOYSA-N	174.225	-0.584	30	40	ABEB	
C=CCN1C[C@@H]2C(=O)N(C)C(=O)[C@H]2C1	585148565	PQXCWUZSLAHKQC-YUMQZZPRSA-N	194.234	-0.281	30	40	ABEB	
CCNCC/C(N)=N/O	66111296	FHXXECGLPQHEDH-UHFFFAOYSA-N	131.179	-0.268	30	40	ABEB	
[O-][n+]1ccn(O)c1/C=N/O	4529879	GIYNRPHNOZABMN-HWKANZROSA-N	143.102	-0.833	30	40	ABEB	
N#CCC(=O)N1CCNCC1	19230079	KERYLWAUHKMDMD-UHFFFAOYSA-N	153.185	-0.668	30	40	ABEB	in-vitro
C=CCOC[C@@H](O)CN	1695050	CBTJEAMLAOXIEA-LURJTMIESA-N	131.175	-0.491	30	40	ABEB	
CS(=O)(=O)C[C@H]1C[C@@]1(C#N)CO	96525571	BKKZYSCHPMOJJJ-RNFRBKRXSA-N	189.236	-0.447	30	40	ABEB	
CO/N=C(/C)C(N)=O	5412613	KWWDGIBRIAEDSS-UTCJRWHESA-N	116.120	-0.506	30	40	ABEB	
NC(N)=N/N=C/c1ccc[nH]1	6524932	KPLSTJVTISYPSF-ONNFQVAWSA-N	151.173	-0.378	30	40	ABEB	
C/C(=N\O)C(=O)NCCN(C)C	100820687	WUQULCUJQXIKJM-RMKNXTFCSA-N	173.216	-0.486	30	40	ABEB	
CC[C@]1(C=O)C(=O)NC(=O)N1C	1634253	AGVVNQQATAIRJH-ZETCQYMHSA-N	170.168	-0.484	30	40	ABEB	
CNC(=O)/C(C#N)=N/O	15022813	LNSWHHYDHVLALZ-XVNBXDOJSA-N	127.103	-0.914	30	40	ABEB	
CC(=O)OC[C@@H](OC(C)=O)[C@@H]1CO1	65748314	YUGYUZXUQORZAP-JGVFFNPUSA-N	188.179	-0.120	30	40	ABEB	in-vitro
CC/N=C(N)/N=C(\N)N(CC)CC	223069418	IGOJMKRUIPDVQP-UHFFFAOYSA-N	185.275	-0.023	30	40	ABEB	
N/C(CCOCC/C(N)=N\O)=N/O	16082783	KKWURTSKEDDFNC-UHFFFAOYSA-N	190.203	-0.724	30	40	ABEB	
O=C(NO)[C@H]1CC(=O)N(CC2CC2)C1	96526534	OWFARDLVVJARSH-ZETCQYMHSA-N	198.222	-0.250	30	40	ABEB	
NNC(=Nc1ccccc1)NN	4773259	HIGWEWOXNBRPIN-UHFFFAOYSA-N	165.200	-0.399	30	40	ABEB	
C[C@H]1[C@@]2(C#N)C(N)=NC(=O)[C@]12C#N	100216668	XWOPFTBMDBZBGZ-YRKVQTBBSA-N	174.163	-0.447	30	40	ABEB	
C=CCN1C[C@H]2C(=O)N(C)C(=O)[C@H]2C1	585148564	PQXCWUZSLAHKQC-OCAPTIKFSA-N	194.234	-0.281	30	40	ABEB	
N#CC[C@@H](O)CC(N)=O	2581356	JGNICYPMHKZAGS-SCSAIBSYSA-N	128.131	-0.864	30	40	ABEB	
C[C@@H](O)[C@@H](N)/C(O)=N/O	72232192	GDHYTCIGBOOCDX-PWNYCUMCSA-N	134.135	-0.960	30	40	ABEB	
N#C[C@H](CN1CCOCC1)[N+](=O)[O-]	5600088	ZGNOTLJPGWWCFR-SSDOTTSWSA-N	185.183	-0.513	30	40	ABEB	
CO[C@H]1O[C@@H](CO)[C@@H]2O[C@@H]12	100121263	JUSRGBNWFOHRCD-AZGQCCRYSA-N	146.142	-0.883	30	40	ABEB	
NC1=CC(=O)COC1	104567124	KTMIXPVPMKXBQL-UHFFFAOYSA-N	113.116	-0.572	30	40	ABEB	
CC1(C)[C@H](C#N)C(=O)NC(=O)[C@H]1C#N	1638483	WNUGDXSWWKZTSV-PHDIDXHHSA-N	191.190	-0.051	30	40	ABEB	in-vitro
Cn1cccc1/C=N/n1nnnc1N	10336567	AUWZVNHDDTUXGP-WEVVVXLNSA-N	191.198	-0.524	30	40	ABEB	
COCC#CC(=O)O	38281922	ATFQGKWMZOYASB-UHFFFAOYSA-N	114.100	-0.279	30	40	ABEB	in-vitro
O=C(/C=N/O)NCC1CCNCC1	18161643	GLTIQMMAPINCPQ-IZZDOVSWSA-N	185.227	-0.438	30	40	ABEB	
CC(N)(C#N)C#N	32225368	YKJYXLWYYJUAFG-UHFFFAOYSA-N	95.105	-0.249	30	40	ABEB	
CCOC(=O)C/C(C)=N/N=C(N)N	59204704	AFQIGKWZESABGB-BJMVGYQFSA-N	186.215	-0.411	30	40	ABEB	
CC1[C@H](C#N)C(=O)NC(=O)[C@H]1C#N	1573161	JUTMSSKZGJQZHI-WDSKDSINSA-N	177.163	-0.442	30	40	ABEB	
C=CCNC(=O)COCC(=O)O	4784748	HDNUNWUUZOSWOS-UHFFFAOYSA-N	173.168	-0.610	30	40	ABEB	
N#CCc1ncn[nH]1	5650337	MOTRJRQYFMTRNY-UHFFFAOYSA-N	108.104	-0.129	30	40	ABEB	
CC(=O)C[N+]12CN3CN(CN(C3)C1)C2	19319580	DISPCURHSPKFQO-UHFFFAOYSA-N	197.262	-0.916	30	40	ABEB	
CC(C)NC(=O)C/C(N)=N/O	36929642	NUSBQZRVXWVJNK-UHFFFAOYSA-N	159.189	-0.353	30	40	ABEB	
NC(=O)c1ccc(/C(N)=N/O)cc1	36929836	AZTOWTOBHDLODP-UHFFFAOYSA-N	179.179	-0.120	30	40	ABEB	
C#Cc1c[nH]c(=O)nc1N	45787276	PPYAFPNEHGRGIQ-UHFFFAOYSA-N	135.126	-0.667	30	40	ABEB	
Cc1nnc2[nH]c(CC#N)nn2c1=O	100128330	FGMHNPKXXUNIJF-UHFFFAOYSA-N	190.166	-0.813	30	40	ABEB	
Cn1c([N+](=O)[O-])cnc1/C=[N+](\C)[O-]	13281733	JPGSNNPGOCFQJD-XBXARRHUSA-N	184.155	-0.113	30	40	ABEB	
N#C/C(=N\O)c1nonc1N	15221727	CRGBIDJQZXKUSS-FARCUNLSSA-N	153.101	-0.646	30	40	ABEB	
CCNC[C@@H](O)C=O	1758492	LAAIZHKRZPCXIA-RXMQYKEDSA-N	117.148	-0.844	30	40	ABEB	
C#CCN1C[C@H](C(=O)O)CC1=O	36333659	ANFMYWSCDVATLV-ZCFIWIBFSA-N	167.164	-0.447	30	40	ABEB	
CCNC[C@@H](C)/C(N)=N/O	70603490	QGPZFPDUFCKJEV-RXMQYKEDSA-N	145.206	-0.022	30	40	ABEB	
CC(=O)/C(C#N)=N/O	100038515	DOOHWQFPTDAXJS-GQCTYLIASA-N	112.088	-0.071	30	40	ABEB	
CC(=O)/C=N/CC(=O)O	1569081	MSPGICVMBGZJIQ-QHHAFSJGSA-N	129.115	-0.269	30	40	ABEB	in-vitro
COCCN(CCOC)C[C@@H]1CO1	42442616	ZPAHRIUCEWCCPK-SECBINFHSA-N	189.255	-0.020	30	40	ABEB	
CN(C)c1nccnc1/C(N)=N/O	54381083	VOGIUQDUEPIUDP-UHFFFAOYSA-N	181.199	-0.363	30	40	ABEB	
Nc1nnnn1/N=C/c1ccncc1	527815	FVNSQDIAWJCIGF-BJMVGYQFSA-N	189.182	-0.468	30	40	ABEB	
N#CCC(=O)N1CCNC1=O	1592930	YBJJXBIUYRJSGT-UHFFFAOYSA-N	153.141	-0.548	30	40	ABEB	
N#C[C@@H](CN1CCOCC1)[N+](=O)[O-]	1697466	ZGNOTLJPGWWCFR-ZETCQYMHSA-N	185.183	-0.513	30	40	ABEB	
C/C(C[n+]1ccccc1)=N\NC(=N)N	12671316	DBSHMGCYIXRCCQ-XYOKQWHBSA-N	192.246	-0.167	30	40	ABEB	in-vitro
CC(/C=N\N)=N/N	104056429	JCTZSFOYDBIPRW-PORYWJCVSA-N	100.125	-0.735	30	40	ABEB	
CN1[C@H](C=O)CC[C@H]1C=O	242522380	IPXNFHLGJHWNKE-BQBZGAKWSA-N	141.170	-0.153	30	40	ABEB	
C=CCn1c(=O)[nH]cc(C(=O)O)c1=O	78401776	BZOZTXUKKQBYIT-UHFFFAOYSA-N	196.162	-0.579	30	40	ABEB	
C=CCNC(=O)N1CC(=O)N(C)C1	96006832	REQYAZWDLTWSSQ-UHFFFAOYSA-N	183.211	-0.387	30	40	ABEB	
O/N=C1\C[C@H](O)Cc2nonc21	100710062	PABXNIVMTDYVDL-QHNUXDHSSA-N	169.140	-0.445	30	40	ABEB	
N#CCC([N+](=O)[O-])=[N+]([O-])O	105344685	IGHLLNPDIBDQRI-UHFFFAOYSA-N	145.074	-0.525	30	40	ABEB	
Cc1[nH]c(=O)[nH]c(=O)c1CCS	4809132	VWNAIDCQXQEDDU-UHFFFAOYSA-N	186.236	-0.156	30	40	ABEB	
C/C=C/C1=CC(=O)[C@@H](O)[C@@H]1O	14721813	MHOOPNKRBMHHEC-YEMZYZDBSA-N	154.165	-0.207	30	40	ABEB	biogenic
CN1C[C@H](C=O)CC1=O	95098421	KYJBHEXXMLSDOT-RXMQYKEDSA-N	127.143	-0.336	30	40	ABEB	
O=C[C@H]1CC[C@H](C=O)O1	34027306	HAOYDCSWMDWMGF-PHDIDXHHSA-N	128.127	-0.068	30	40	ABEB	
N#C[C@@]1(N)CN2CCC1CC2	20442372	WVFQAXXFCPVSED-MRVPVSSYSA-N	151.213	-0.067	30	40	ABEB	
C[C@@H](CS)C(=O)NCC(=O)O	22062078	VXOCIBBWDLKODX-BYPYZUCNSA-N	177.225	-0.247	30	40	ABEB	in-vitro
N#C[C@@H]1CNCCN1	33966373	FXGJYEBAJZLAJX-RXMQYKEDSA-N	111.148	-0.929	30	40	ABEB	in-vitro
N#CC[C@H]1CC(C(N)=O)=NO1	34929247	SODCFPAICVILRM-BYPYZUCNSA-N	153.141	-0.470	30	40	ABEB	
CN1CCNC[C@H]1C#N	85805587	UVVVPHSDEZUWCT-ZCFIWIBFSA-N	125.175	-0.586	30	40	ABEB	in-vitro
CNC(=O)CN1CCC(=NO)CC1	19426655	TUVGTXKCZHCYQK-UHFFFAOYSA-N	185.227	-0.342	30	40	ABEB	
[O-][n+]1onc2c1/C(=N/O)CCC2	5290453	UKOVCVQBLSFKFX-QPJJXVBHSA-N	169.140	-0.177	30	40	ABEB	
CC(C)(O)C#CCO	5439133	OVYWXUZVOLNCBE-UHFFFAOYSA-N	114.144	-0.247	30	40	ABEB	
O=CC(C=O)c1n[nH]cc1[N+](=O)[O-]	101674191	GQNPLYPOWQIFEP-UHFFFAOYSA-N	183.123	-0.201	30	40	ABEB	
C/C(=N\O)c1c[n+]([O-])ccn1	104137067	XBCHINXQLDZALA-VMPITWQZSA-N	153.141	-0.087	30	40	ABEB	
C/C(=N\N)C1=NNC(C)(C)NN1	104201444	UNVWEIPSWAEDRA-XBXARRHUSA-N	170.220	-0.932	30	40	ABEB	
N#C[C@H](N)F	256054717	XMGVQGKPIGGXPL-REOHCLBHSA-N	74.058	-0.236	30	40	ABEB	
COC(=O)[C@@](C)(N)CS	34075522	KHCNYFGFJOBTEL-YFKPBYRVSA-N	149.215	-0.193	30	40	ABEB	
NC(N)=Nc1ccnc(C(=O)O)c1	166942107	BRZMWLZCLOSXIM-UHFFFAOYSA-N	180.167	-0.315	30	40	ABEB	
C=C1C[C@H](CO)N(C)C1=O	575440822	JDRCXHXQPIBKMS-ZCFIWIBFSA-N	141.170	-0.234	30	40	ABEB	
CN(C)CC#CCOCCO	2567036	CZZCFXBOJBAOCJ-UHFFFAOYSA-N	157.213	-0.440	30	40	ABEB	
C=CC[S@@](=O)CC[C@H](N)C(=O)O	4806126	ZFPOSLRBOMJNCZ-QTTZVWFDSA-N	191.252	-0.277	30	40	ABEB	
NC(N)=N/N=C\c1ccccc1O	6132887	RRWSDYNYJQHNKL-WZUFQYTHSA-N	178.195	-0.001	30	40	ABEB	
C[C@H](/C(N)=N\O)N1CCCC1=O	16102472	DIHRJCILLJBVPJ-RXMQYKEDSA-N	171.200	-0.256	30	40	ABEB	
C=NCC(N)=O	72232646	KHGNVJPRGOEGJR-UHFFFAOYSA-N	86.094	-0.828	30	40	ABEB	
NC(N)=NC(=O)c1ccc(N)cc1	5933202	CNRCFIFMZGXXRA-UHFFFAOYSA-N	178.195	-0.318	30	40	ABEB	
N/C(=N\[N+](=O)[O-])N/N=C\c1ccco1	5945205	RWAVBDFOHSKBLL-YWEYNIOJSA-N	197.154	-0.291	30	40	ABEB	
C=CC[N+]12CN3CN(CN(C3)C1)C2	19300098	GICBAHNYFYTOCG-UHFFFAOYSA-N	181.263	-0.319	30	40	ABEB	
COC(OC)/C(C)=N\NC(N)=S	33381011	GKZSGIMMURHJRR-YWEYNIOJSA-N	191.256	-0.186	30	40	ABEB	
O=C(O)[C@H](O)CS	968222	OLQOVQTWRIJPRE-UWTATZPHSA-N	122.145	-0.638	30	40	ABEB	endogenous,in-man
COCN1COCN/C1=N\C#N	5810822	DMOPBLPQKDXWJG-UHFFFAOYSA-N	170.172	-0.736	30	40	ABEB	
C1OCC12CO2	96528107	XLUFTHWHCYACSO-UHFFFAOYSA-N	86.090	-0.214	30	40	ABEB	
CC1=NN(C)C(=O)C1=NO	257352894	OAUNJIILDXESFQ-UHFFFAOYSA-N	141.130	-0.336	30	40	ABEB	
N#CCc1nc(N)nc(N)n1	2019746	CYAHRCOFGLBBLW-UHFFFAOYSA-N	150.145	-0.898	30	40	ABEB	in-vitro
CS(=O)(=O)[C@H](C#N)C=O	87196379	OVIXWBVCYHPNMI-SCSAIBSYSA-N	147.155	-0.878	30	40	ABEB	
Cn1ccnc1/C=N/NC(N)=S	12964085	RJHYVVXYNDFXBK-RUDMXATFSA-N	183.240	-0.413	30	40	ABEB	
O=C[C@H](F)C(=O)O	34214541	UJZAWQINJHZMNV-REOHCLBHSA-N	106.052	-0.392	30	40	ABEB	in-vitro
O=C(NO)[C@H]1CCCN1	34499750	KYQJQGXEBNURRW-SCSAIBSYSA-N	130.147	-0.756	30	40	ABEB	in-vitro
O=C1C=C(O)C(=NO)C=C1NO	254873486	QPRDQQVOOZSJIK-UHFFFAOYSA-N	170.124	-0.296	30	40	ABEB	
CN(C)/C(N)=N/[N+](=O)[O-]	6426052	RIINJCKGXDWNAH-UHFFFAOYSA-N	132.123	-0.946	30	40	ABEB	
N#C[C@H]1CNC(=O)C1	70051528	PGGZFAMYBLCHOZ-BYPYZUCNSA-N	110.116	-0.354	30	40	ABEB	
O=C1/C(=N/O)CCc2no[n+]([O-])c21	5184814	BBQJGQCZQJNWCP-QPJJXVBHSA-N	183.123	-0.733	30	40	ABEB	
CCCC[C@]1(C=O)NC(=O)NC1=O	4429721	NIEJUAWTRIVLJF-MRVPVSSYSA-N	184.195	-0.046	30	40	ABEB	
C#CCNS(=O)(=O)C1CC1	70910868	OZPGPFBXJACUTA-UHFFFAOYSA-N	159.210	-0.299	30	40	ABEB	
CC(=N/O)/C(=N\O)N1CC1	101269250	CESRGZIXYADEIV-XGXWUAJZSA-N	143.146	-0.060	30	40	ABEB	
O=C(O)[C@@H]1C[C@@H](S)CN1	39065977	OYNANFOWNSGDJL-DMTCNVIQSA-N	147.199	-0.269	30	40	ABEB	
C[C@@H](O)[C@H](N)/C(O)=N/O	72232188	GDHYTCIGBOOCDX-GBXIJSLDSA-N	134.135	-0.960	30	40	ABEB	
COCCN(CCOC)C[C@H]1CO1	42442618	ZPAHRIUCEWCCPK-VIFPVBQESA-N	189.255	-0.020	30	40	ABEB	
CCC(=O)NO	5298729	RSIPQHOWTCNEBI-UHFFFAOYSA-N	89.094	-0.098	30	40	ABEB	
C/C=C/C1=C(CO)[C@H](O)[C@H]2O[C@H]2C1=O	13553990	LGPGKXQUEZSITB-YYYVYBELSA-N	196.202	-0.438	30	40	ABEB	
CN1CC[C@@H]2O[C@@H]2/C1=N/C#N	17127073	XGVWDEGZGPWUGQ-HQWLIYIGSA-N	151.169	-0.031	30	40	ABEB	
CN(C)CCCNC(=O)/C=N/O	2213416	KXUUSWWZIUKVHH-RMKNXTFCSA-N	173.216	-0.486	30	40	ABEB	
CCC[C@]1(C=O)NC(=O)NC1=O	4429719	KENIZOQBGDOHDR-SSDOTTSWSA-N	170.168	-0.436	30	40	ABEB	
C#CCOCCN	51864320	MZFRRBQTCNHISM-UHFFFAOYSA-N	99.133	-0.405	30	40	ABEB	in-vitro
N#C[C@]1(CO)COC[C@H]2CCCN21	307641655	IWWGCCUBGNYQKC-BDAKNGLRSA-N	182.223	-0.264	30	40	ABEB	
C#CCCn1nnc(N)n1	409015707	DJKWIRCRZPAZSW-UHFFFAOYSA-N	137.146	-0.721	30	40	ABEB	
O=C1C=C[C@]2(O)CC(=O)O[C@H]2C1	14723549	USTIRZSUTZHBAK-XPUUQOCRSA-N	168.148	-0.438	30	40	ABEB	biogenic
C=C(C)[C@@H](N)C(=O)O	2506597	CJNBBWGXTPGZRW-SCSAIBSYSA-N	115.132	-0.026	30	40	ABEB	in-vitro
CCN1CCN(CCC#N)C(=O)C1=O	13013702	ZGNWWXLBUULHHR-UHFFFAOYSA-N	195.222	-0.409	30	40	ABEB	in-vitro
CN1CCO[C@@H](C#N)C1	71790428	IBCPDVSPWGQWTK-LURJTMIESA-N	126.159	-0.159	30	40	ABEB	in-vitro
CN1C(=O)NC(=O)[C@]1(C)C=O	1634252	GZQIJLVWCJNGSL-LURJTMIESA-N	156.141	-0.874	30	40	ABEB	
N#CC(C#N)=NNc1nc[nH]n1	3165161	KRGGZPUHODCARZ-UHFFFAOYSA-N	161.128	-0.380	30	40	ABEB	
CN(C)C(=NN)N(C)C	4775232	GFHLIVADUYIKBA-UHFFFAOYSA-N	130.195	-0.661	30	40	ABEB	
CS/C(N)=N/N=C(\N)S	6259690	JPTHGSSSAMUSJG-UHFFFAOYSA-N	164.259	-0.176	30	40	ABEB	
N/C=C1\C(=O)CCOC1=O	100899829	JCVFDMOXFXJTSJ-ONEGZZNKSA-N	141.126	-0.655	30	40	ABEB	biogenic,in-vitro
C#CCOB(O)c1cccnc1	214479357	FDVJKQCTNSKUCA-UHFFFAOYSA-N	160.969	-0.581	30	40	ABEB	
C[N+](C)(C)CC(=O)NO	4775666	WORXMAKWJXAXNT-UHFFFAOYSA-O	133.171	-0.802	30	40	ABEB	
N/N=C1C(=N/O)\CCc2nonc2\1	17248977	DDOGFELTDZPGFS-KZQUJBGMSA-N	181.155	-0.491	30	40	ABEB	
C=CCNC(=O)CNC	19508090	JDPRYDGHIPLZMU-UHFFFAOYSA-N	128.175	-0.492	30	40	ABEB	
CN(C)/C=N/CCN1CCOCC1	23478234	VVNXNKDQJUQZOS-MDZDMXLPSA-N	185.271	-0.092	30	40	ABEB	
N#CC1CN(S(=O)(=O)C2CC2)C1	306704958	HUDPEFINHUFGNU-UHFFFAOYSA-N	186.236	-0.066	30	40	ABEB	
O=C1C=C(O)C(=O)[C@H]2O[C@H]12	100015633	HWTYHISMBRULSZ-PHDIDXHHSA-N	140.094	-0.653	30	40	ABEB	
CCCCC/N=C(/N)NC(=N)N	2037608	ISBMMSTZNSUXJZ-UHFFFAOYSA-N	171.248	-0.026	30	40	ABEB	
C[C@](N)(C#N)CO	34289470	FSRLLJVJCVKHQI-BYPYZUCNSA-N	100.121	-0.780	30	40	ABEB	in-vitro
Cn1ncc(C(=O)O)c1C#N	39066116	APYZHOYUMGSTHY-UHFFFAOYSA-N	151.125	-0.010	30	40	ABEB	in-vitro
C[C@@H](S)[C@@H](N)C(=O)O	5395372	TYEIDAYBPNPVII-PWNYCUMCSA-N	135.188	-0.283	30	40	ABEB	
Cc1cnc(/C=N/NC(N)=S)cn1	6491763	XUOAZHQKVITFGH-NYYWCZLTSA-N	195.251	-0.048	30	40	ABEB	
CC(=O)/N=C1\NC(=O)CS1	12364192	IWZDYCXOHDYRHO-UHFFFAOYSA-N	158.182	-0.248	30	40	ABEB	
NC(N)=N/N=C\c1cccnc1	31923231	KWJSSCKJCBWHFU-WZUFQYTHSA-N	163.184	-0.311	30	40	ABEB	
N#CCCN1CC[C@H](O)C1	39078673	WVOXJBSAWSCZLL-ZETCQYMHSA-N	140.186	-0.033	30	40	ABEB	
O=CCCn1[nH]c(=O)ccc1=O	1623989	VSYWOROPESYNFP-UHFFFAOYSA-N	168.152	-0.874	30	40	ABEB	
C#CCNC(=O)c1ccc[nH]c1=O	40017177	UMKRFQKAIHRNGX-UHFFFAOYSA-N	176.175	-0.262	30	40	ABEB	
N#CC[C@H](O)CO	21297700	MXKPBRJADBPHSC-BYPYZUCNSA-N	101.105	-0.747	30	40	ABEB	
C=CCN1C(=O)CNCC1=O	49804586	WOLOKTOYYBSMJW-UHFFFAOYSA-N	154.169	-0.869	30	40	ABEB	
N#Cc1cnc2[nH]ccn2c1=O	332102	RDKZGJUAUBVUBZ-UHFFFAOYSA-N	160.136	-0.106	30	40	ABEB	
Cc1cc(O)n(/C(N)=N/[N+](=O)[O-])n1	5306373	MEQNJZGUDZKZPY-UHFFFAOYSA-N	185.143	-0.748	30	40	ABEB	
C=C[C@@](C)(O)CN	26896049	HIZLKTYBQGWVMQ-RXMQYKEDSA-N	101.149	-0.118	30	40	ABEB	
N#CCCS(=O)(=O)CC(=O)O	58256858	HQHDGKAIYRHSEZ-UHFFFAOYSA-N	177.181	-0.601	30	40	ABEB	
C=C1C[C@H](C(=O)O)[C@H]1N	199747329	IYYLUKWKYZATMM-WHFBIAKZSA-N	127.143	-0.026	30	40	ABEB	
O=C(O)CCC(=O)NO	4773048	AGEUQNZXCIVHPB-UHFFFAOYSA-N	133.103	-0.643	30	40	ABEB	
N/N=C(\N)c1ccncc1	15446601	SMBOKVZNCISDCP-UHFFFAOYSA-N	136.158	-0.339	30	40	ABEB	
CN1CCN(C)[C@H](C#N)C1	62151954	YUFMUIKTQBHZOZ-SSDOTTSWSA-N	139.202	-0.244	30	40	ABEB	in-vitro
COC1=CC(=O)C(CO)=CC1=O	1561021	KTTQYVYUXZOVEN-UHFFFAOYSA-N	168.148	-0.413	30	40	ABEB	
N#CCc1nc(Cn2cncn2)n[nH]1	2555729	JIIJADSYMIJFJP-UHFFFAOYSA-N	189.182	-0.489	30	40	ABEB	in-vitro
CC(=O)/C=N\CC(=O)O	13099507	MSPGICVMBGZJIQ-KXFIGUGUSA-N	129.115	-0.269	30	40	ABEB	in-vitro
C#CCN1CCN(C(=O)C=C)CC1	37833797	MBGLWVIUFBHJMA-UHFFFAOYSA-N	178.235	-0.050	30	40	ABEB	
COC(=O)CC1(O)C=CC(=O)C=C1	1556409	WJZSKNRPRWCLLK-UHFFFAOYSA-N	182.175	-0.024	30	40	ABEB	biogenic,in-vitro
C=C[C@@H]1CS(=O)(=O)C[C@@H]1O	96532861	XWASPEJWMSEZMJ-RITPCOANSA-N	162.210	-0.422	30	40	ABEB	
CCNC(C#CCO)NCC	98071496	BNJXKQHFEKODJM-UHFFFAOYSA-N	156.229	-0.473	30	40	ABEB	
CC1(C)[C@H](C(N)=O)C(=O)N[C@]1(C)C#N	490369	GYIFRFWHHWJIRM-MLUIRONXSA-N	195.222	-0.474	30	40	ABEB	biogenic
C=CCn1cc[nH]c(=O)c1=O	1889090980	NRVQPFSWYXVSJZ-UHFFFAOYSA-N	152.153	-0.277	30	40	ABEB	
N#CC[C@]1(N)CCNC1	84327145	HUIGZWUQSQWMLX-LURJTMIESA-N	125.175	-0.409	30	40	ABEB	
Cc1[nH]c2ncnn2c(=O)c1C#N	100480276	YJSQJTOIXRQEJZ-UHFFFAOYSA-N	175.151	-0.402	30	40	ABEB	
CCn1cc(C#N)c(=O)[nH]c1=O	9596211	NXKKERVRGXKVFU-UHFFFAOYSA-N	165.152	-0.572	30	40	ABEB	in-vitro
N/C(=N\O)N1CCCC1	4203681	YVUUTZVRHZMHKM-UHFFFAOYSA-N	129.163	-0.214	30	40	ABEB	
CC1=NOC(=O)/C1=[N+](/[O-])O	11804032	UKZPIYGLFKZVAB-UHFFFAOYSA-N	144.086	-0.740	30	40	ABEB	
CC1=NOC(=O)[C@@H]1CCO	100529258	LLBHKMWFPCRPDG-RXMQYKEDSA-N	143.142	-0.082	30	40	ABEB	
C/N=C(/C[N+](=O)[O-])NC	5208556	GUVCUZOLJQAQMP-UHFFFAOYSA-N	131.135	-0.489	30	40	ABEB	
N#C[C@H]1CN[C@H](C(=O)O)C1	40448639	ZMDXRGOZLRLRQN-WHFBIAKZSA-N	140.142	-0.427	30	40	ABEB	
O=C(O)[C@@H](S)[C@H](S)C(=O)O	3831474	ACTRVOBWPAIOHC-LWMBPPNESA-N	182.222	-0.248	30	40	ABEB	fda
CC#CC(N)=O	5283247	STSBIYSZXHSXHH-UHFFFAOYSA-N	83.090	-0.505	30	40	ABEB	
CC(=O)/C=C/c1c[nH]c(=O)[nH]c1=O	1742622	ROAAEOJUCDTGGM-NSCUHMNNSA-N	180.163	-0.335	30	40	ABEB	
C=C[C@@H](N)CCO	2585671	FZXLYJICRBQJMA-RXMQYKEDSA-N	101.149	-0.118	30	40	ABEB	
C[C@H](O)C[C@H]([C@H](O)C=O)N(C)C	5119307	VTJCSBJRQLZNHE-XLPZGREQSA-N	175.228	-0.753	30	40	ABEB	
C[C@@H](O)COS(C)(=O)=O	34160150	CKQAPCVWBGOGEW-SCSAIBSYSA-N	154.187	-0.657	30	40	ABEB	in-vitro
C=CC[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	104507643	XDCPCOUHVRDOEN-OFPUPOEVSA-N	188.223	-0.568	30	40	ABEB	
C[C@@H]1CNCCN1CC#N	54373124	WVIABGAEBAOFAQ-SSDOTTSWSA-N	139.202	-0.196	30	40	ABEB	
C#CC(=O)N1C[C@@H]2CNC[C@@H]2C1	85282836	ZJXVDAIIIUZUMM-OCAPTIKFSA-N	164.208	-0.703	30	40	ABEB	
CS/C(N)=N/N=C/C(=O)O	238399659	XMSMPRFSHZZVFV-QHHAFSJGSA-N	161.186	-0.266	30	40	ABEB	
C=C(C)C(=O)NC(=N)NC#N	1588526	OTCJOQNMTFSYNR-UHFFFAOYSA-N	152.157	-0.316	30	40	ABEB	
COC(=O)/C(C(C)=O)=C(/C)N	100370241	UBEIPZXQGLFASB-XQRVVYSFSA-N	157.169	-0.019	30	40	ABEB	
Cc1nc(/C=N/O)nn1C	2299920597	XWQLNZSCHCQRAT-ZZXKWVIFSA-N	140.146	-0.068	30	40	ABEB	
[O-][n+]1onc2c1CCC/C2=N\O	5185460	HZUJWAGRRAUZIG-QPJJXVBHSA-N	169.140	-0.177	30	40	ABEB	
CCCCNC[C@@H](O)C=O	5973558	XKTSSTWIRAVHEZ-SSDOTTSWSA-N	145.202	-0.064	30	40	ABEB	
N#C/C(=N\O)C(=O)N1CCCC1	49597440	KIAPCJYRDMTWQX-RMKNXTFCSA-N	167.168	-0.037	30	40	ABEB	
C#CC[C@@]1(O)CCS(=O)(=O)C1	63076787	JJHFSLGBUUXLTE-SSDOTTSWSA-N	174.221	-0.441	30	40	ABEB	
C[C@H]1[C@]2(C#N)C(=O)N=C(N)[C@@]12C#N	217742920	XWOPFTBMDBZBGZ-FOPMIJGASA-N	174.163	-0.447	30	40	ABEB	
CN/N=C(/C)C(=O)O	5707185	XTHGUOLIAUGFIS-UTCJRWHESA-N	116.120	-0.334	30	40	ABEB	
Cn1c(Cl)c(C#N)c(=O)n(C)c1=O	9671549	KTMMEWQJKQBEAK-UHFFFAOYSA-N	199.597	-0.391	30	40	ABEB	in-vitro
CO/N=C1/CNC[C@H]1CN	38205335	YZBFISOEIGOFAF-ZOWGJHEZSA-N	143.190	-0.833	30	40	ABEB	in-vitro
CC(=N/N)/C(C)=N\N	100467203	KOOQXRKDBKHOEL-VHOZIDCHSA-N	114.152	-0.344	30	40	ABEB	
N/N=C(/Cc1ccccc1)NNO	6574856	LZQXHDXKMNMJCO-UHFFFAOYSA-N	180.211	-0.015	30	40	ABEB	
C=C(C)C1(C)C(=O)NC(=O)NC1=O	1707580	BHCOBDVPTWTVBT-UHFFFAOYSA-N	182.179	-0.065	30	40	ABEB	
Cc1nnc(SCC#N)n1N	20842433	FVBVVLJTNKXJKJ-UHFFFAOYSA-N	169.213	-0.084	30	40	ABEB	
C#CC[C@@H](C(=O)O)N1C(=O)C=CC1=O	83341879	RINSUTUWISGBJY-LURJTMIESA-N	193.158	-0.612	30	40	ABEB	
N#CCCn1ccc(=O)[nH]c1=O	2325345	SNWDPCVMGIGCNX-UHFFFAOYSA-N	165.152	-0.550	30	40	ABEB	
C[C@H]1S/C(=N\C(=N)N)NC1=O	19819671	PQBXTUPADJMVTO-UWTATZPHSA-N	172.213	-0.513	30	40	ABEB	
C/C(=N\O)C(=O)NCC(=O)O	25624238	XFGJGGZAHMFYOF-XVNBXDOJSA-N	160.129	-0.963	30	40	ABEB	
CCOC(=O)C[n+]1ccccn1	2029229	ZNLVRBOJLSVGFR-UHFFFAOYSA-N	167.188	-0.068	30	40	ABEB	
N=C(N)N/C(N)=N/Cc1ccncc1	5902992	SEYVBHOJXCWRHO-UHFFFAOYSA-N	192.226	-0.621	30	40	ABEB	
CCOC(=O)[C@@H]1C(=O)C=C(C)NC1=O	206477721	PPGLCLKEANXMRN-SSDOTTSWSA-N	197.190	-0.232	30	40	ABEB	
C=CCNC(=O)C(=O)NCC	5456249	XOKHTWFWZPJYPX-UHFFFAOYSA-N	156.185	-0.575	30	40	ABEB	
CCNC[C@H](C)/C(N)=N/O	70603491	QGPZFPDUFCKJEV-YFKPBYRVSA-N	145.206	-0.022	30	40	ABEB	
C#CCO[C@H]1CCNC1	14632003	CPLOYTSCDNOFHC-ZETCQYMHSA-N	125.171	-0.002	30	40	ABEB	in-vitro
COc1ncnc(N)c1C#N	95751753	OZPIDCXNNNZWFE-UHFFFAOYSA-N	150.141	-0.061	30	40	ABEB	in-vitro
CCOC(=O)/C(C#N)=N\O	18204413	LCFXLZAXGXOXAP-DAXSKMNVSA-N	142.114	-0.097	30	40	ABEB	in-vitro
NC(=S)N/N=C/c1cccnc1N	34926310	ACRVHTZODRLDFR-NYYWCZLTSA-N	195.251	-0.169	30	40	ABEB	
COC(=O)/C=C1\NCCSC1=O	100118192	YIWWALWBXPPQNQ-PLNGDYQASA-N	187.220	-0.094	30	40	ABEB	
COc1nc(N(C)C)oc(=O)c1C#N	3469995	IQFQCDKARJMKCT-UHFFFAOYSA-N	195.178	-0.019	30	40	ABEB	
C/C(C[n+]1ccccc1)=N/N=C(N)N	5831020	DBSHMGCYIXRCCQ-WQLSENKSSA-N	192.246	-0.377	30	40	ABEB	in-vitro
COCCn1nccc1C(=O)NO	96527704	QHAVZYMJEUJKKY-UHFFFAOYSA-N	185.183	-0.352	30	40	ABEB	
N=C(NO)N/N=C\c1cccnc1	104243126	KVCNFJKZABRGRE-YHYXMXQVSA-N	179.183	-0.081	30	40	ABEB	
O=c1nc2onnc2c(/C=N\O)[nH]1	17299270	OAVRDTQPIZWBQE-BHQIHCQQSA-N	181.111	-0.886	30	40	ABEB	
CC(=O)CC(=O)ON(C)C(C)=O	1629976	PBKPHCRWJUKVKM-UHFFFAOYSA-N	173.168	-0.098	30	40	ABEB	
COC[C@@H](N)C#N	45326644	RPGPPCHMKDWLRT-BYPYZUCNSA-N	100.121	-0.516	30	40	ABEB	in-vitro
N#Cc1n(O)cc[n+]1[O-]	4558149	HPZFSKRTWYWRKG-UHFFFAOYSA-N	125.087	-0.770	30	40	ABEB	
CNC(=S)N/N=C\c1cnccn1	17419116	DEBROVCJVBSLGN-WZUFQYTHSA-N	195.251	-0.096	30	40	ABEB	
CNC(=S)N/N=C(\C)C(=O)O	4726656	CWAVTTZFFUNOFI-XVNBXDOJSA-N	175.213	-0.459	30	40	ABEB	
CC(C)N1C[C@@H](C#N)C(=O)C1=O	5455239	JWODGKSSAMJXMR-ZCFIWIBFSA-N	166.180	-0.054	30	40	ABEB	
Nc1ncnn2c(C#CCO)ccc12	113035115	FNAOJHGGGNTBKI-UHFFFAOYSA-N	188.190	-0.345	30	40	ABEB	
Cc1nc(Cn2cnc(C#N)n2)no1	60142893	PBKGHLYHEZVVLL-UHFFFAOYSA-N	190.166	-0.111	30	40	ABEB	
N#Cc1cnc(O)nc1N	492965	KFDKBQHGALFUAJ-UHFFFAOYSA-N	136.114	-0.364	30	40	ABEB	in-vitro
O=C(O)CNC=C1C(=O)CCCC1=O	13286100	PNSKUULZYDTPEX-UHFFFAOYSA-N	197.190	-0.133	30	40	ABEB	
N/C(=N\O)c1ccncn1	15828512	CIUKLTPFGONSEC-UHFFFAOYSA-N	138.130	-0.429	30	40	ABEB	
C[S@@](=O)CC#N	36056176	PDYQATNUIZPQSW-LURJTMIESA-N	103.146	-0.112	30	40	ABEB	in-vitro
N#C/N=C1/NCCCO1	104602400	NLTWIDMGHFQJAO-UHFFFAOYSA-N	125.131	-0.167	30	40	ABEB	
O=C(O)/C=N/O	4738116	PBZUAIHRZUBBAJ-HNQUOIGGSA-N	89.050	-0.469	30	40	ABEB	
NC(N)=Nc1ccc(N=C(N)N)cc1	15924489	ZPIAUDCRBBFYAR-UHFFFAOYSA-N	192.226	-0.504	30	40	ABEB	
CN/N=C\c1cc[n+]([O-])cc1	43761446	FAOSPXYMCRIBAO-TWGQIWQCSA-N	151.169	-0.127	30	40	ABEB	
Cc1[nH]cnc1/C=N/NC(N)=S	367966	XLBJGGMJIVKHLO-WTDSWWLTSA-N	183.240	-0.115	30	40	ABEB	
C#CC=O	895973	IJNJLGFTSIAHEA-UHFFFAOYSA-N	54.048	-0.182	30	40	ABEB	endogenous,in-man
C/C(=N/O)C(=O)NCC(=O)O	4530562	XFGJGGZAHMFYOF-CLTKARDFSA-N	160.129	-0.963	30	40	ABEB	
N#CCNC(N)=O	5178406	OYJHKYGWYYYRBV-UHFFFAOYSA-N	99.093	-0.822	30	40	ABEB	
N#CCN1CCC(N)CC1	36754195	ZGYLBJLUOKJLRB-UHFFFAOYSA-N	139.202	-0.067	30	40	ABEB	
C=C(CC(N)=O)C(=O)O	1657058	JRXNBYBCTNEZQY-UHFFFAOYSA-N	129.115	-0.497	30	40	ABEB	
C=CCNCCO	20033804	JRMGZDWJZHJQCY-UHFFFAOYSA-N	101.149	-0.246	30	40	ABEB	in-vitro
CO[C@H]1O[C@@H](OC)[C@H]2O[C@H]12	242701913	WRQCLMMIUNEMJC-OMMKOOBNSA-N	146.142	-0.271	30	40	ABEB	
NC(N)=NC[C@H]1CCCN1	256055140	ZITUATCZMJMSCS-RXMQYKEDSA-N	142.206	-0.988	30	40	ABEB	
O=CON1C(=O)CCC1=O	59340471	HTHSIXDWFKZUGO-UHFFFAOYSA-N	143.098	-0.777	30	40	ABEB	in-vitro
C=CCC[C@@H](N)C(N)=O	78724337	QVXKBULBXVYMBT-RXMQYKEDSA-N	128.175	-0.235	30	40	ABEB	
N#C[C@H]1COC[C@@H](N)C1	260881466	NLIQPECIIHRPJE-WDSKDSINSA-N	126.159	-0.126	30	40	ABEB	
CCS(=O)(=O)OCCOC	1689593	SJHQPKNZLMZOOS-UHFFFAOYSA-N	168.214	-0.001	30	40	ABEB	
C#Cc1ccc(N2CCNCC2)nn1	217471336	BWMFQKFICQZFIR-UHFFFAOYSA-N	188.234	-0.133	30	40	ABEB	
CCO/C=N/NC(N)=S	4536647	JLRGROFESMQUGJ-ZZXKWVIFSA-N	147.203	-0.201	30	40	ABEB	
C/C=N\n1c(C)n[nH]c1=O	17261097	WQMQTCYNLRUNLP-UTCJRWHESA-N	140.146	-0.266	30	40	ABEB	
C[C@@H](N)[C@@H](C#N)C(N)=S	66323312	REJBMKMSTYYIIN-QWWZWVQMSA-N	143.215	-0.241	30	40	ABEB	
C[n+]1cccc(C(=O)NO)c1	247030	UFDKXOPTJQISMG-UHFFFAOYSA-O	153.161	-0.370	30	40	ABEB	biogenic
N/C(=N\O)[C@H]1CCCCN1	70286924	CRLUMDXTQRWLGE-RXMQYKEDSA-N	143.190	-0.125	30	40	ABEB	in-vitro
O=CC(F)C=O	100442872	RWXXZBHAXXHXLC-UHFFFAOYSA-N	90.053	-0.278	30	40	ABEB	
N#C[C@@H]1CNC(=O)C1	70051527	PGGZFAMYBLCHOZ-SCSAIBSYSA-N	110.116	-0.354	30	40	ABEB	
COC[C@@]1(C#N)C[C@@H]1S(C)(=O)=O	217956385	YFWFGVRWSVNYLA-BQBZGAKWSA-N	189.236	-0.040	30	40	ABEB	
C=CCNC(=O)c1cc(N)n[nH]1	70646987	ODYPJMSTNCYUOU-UHFFFAOYSA-N	166.184	-0.092	30	40	ABEB	
C=CCNC(=O)[C@H](C)N	11957318	GXEQQAPKILGZLE-YFKPBYRVSA-N	128.175	-0.364	30	40	ABEB	
C=C(OC)[C@H](N)C(=O)OC	16189518	YRNWHQVCPSBIHM-YFKPBYRVSA-N	145.158	-0.353	30	40	ABEB	
C=CCSc1n[nH]c(=O)[nH]c1=O	17020191	GQRGHKDRHYUZMY-UHFFFAOYSA-N	185.208	-0.264	30	40	ABEB	
O=C1N(C[C@H]2CO2)CCN1C[C@H]1CO1	1573507	GISIUPLDCAPAPK-YUMQZZPRSA-N	198.222	-0.478	30	40	ABEB	
N#Cc1nn(C(N)=O)c(N)c1C#N	1609139	URUOEYDLUZTVIE-UHFFFAOYSA-N	176.139	-0.865	30	40	ABEB	
O=C(/N=C1\NCCS1)[C@H]1CCCN1	57340634	LJLLXXWLWXPQFP-ZCFIWIBFSA-N	199.279	-0.043	30	40	ABEB	
C=CCOC(=O)NS(N)(=O)=O	95938161	HDDCJHUNDSQFFE-UHFFFAOYSA-N	180.185	-0.898	30	40	ABEB	in-vitro
CCNC(=O)NC(=O)C(C#N)=NOC	254751001	XERJKGMBORTKEO-UHFFFAOYSA-N	198.182	-0.642	30	40	ABEB	
Nc1nnnn1/N=C/c1ccccn1	532895	FPNUEHDMQDJNTF-BJMVGYQFSA-N	189.182	-0.468	30	40	ABEB	
CS(=O)(=O)/N=C(\O)CCN	75547201	ABLNRCAFRRWOLA-UHFFFAOYSA-N	166.202	-0.749	30	40	ABEB	in-vitro
N#C[C@@]1(CO)COC[C@@H]2CCCN21	306145576	IWWGCCUBGNYQKC-DTWKUNHWSA-N	182.223	-0.264	30	40	ABEB	
CN=C(NC)NC	2144805	XKFPXMVATQCVKN-UHFFFAOYSA-N	101.153	-0.589	30	40	ABEB	
NC(N)=N/N=C\c1ccc(O)cc1	6132679	XIZFYHNEWSJHQI-WZUFQYTHSA-N	178.195	-0.001	30	40	ABEB	
C=CCOc1nc(N)nc(N)n1	1586442	UGQNGGGQIGXDSR-UHFFFAOYSA-N	167.172	-0.399	30	40	ABEB	
CCOC(=O)COS(C)(=O)=O	1615365	OGGLBHZTDSTZND-UHFFFAOYSA-N	182.197	-0.474	30	40	ABEB	
C=CCNC(=O)C(=O)NCCOC	5511737	SVUWGCQEQNIYEI-UHFFFAOYSA-N	186.211	-0.949	30	40	ABEB	
CN(C)/C=N\c1cc[nH]c(=O)n1	17781592	DPFZJQSWJBETOB-UITAMQMPSA-N	166.184	-0.009	30	40	ABEB	
C#CC1(O)CCNCC1	39048889	GVZFMFFUAZKMOB-UHFFFAOYSA-N	125.171	-0.266	30	40	ABEB	
C#CC[C@H](N)COC	51075119	OTXCLTFNOJGVBN-LURJTMIESA-N	113.160	-0.017	30	40	ABEB	
N=C(NCCS)N[N+](=O)[O-]	4522217	AVEWHBSDNXEJNJ-UHFFFAOYSA-N	164.190	-0.778	30	40	ABEB	
N/C(CN1CCC(O)CC1)=N/O	19519414	CNIZCAPLERLENN-UHFFFAOYSA-N	173.216	-0.811	30	40	ABEB	in-vitro
N#CCN1C(=O)C=CC1=O	37714392	NRHPBZDJHJVHOM-UHFFFAOYSA-N	136.110	-0.565	30	40	ABEB	in-vitro
C#CC(=O)Nc1cnn(CC(=O)O)c1	38029784	UBYSFEQWEPLEFK-UHFFFAOYSA-N	193.162	-0.461	30	40	ABEB	
CN1CCOC[C@H]1C#N	40572020	ITRVJNHLHZOHCO-ZCFIWIBFSA-N	126.159	-0.159	30	40	ABEB	in-vitro
NC1=[N+]([O-])[C@H](c2ccco2)N/C1=N/O	494142	JGUSSCBSPZRYIH-SSDOTTSWSA-N	196.166	-0.463	30	40	ABEB	
N#CCC(=O)NN1CCCCC1=O	57218410	PNCIHAYHTCVTMG-UHFFFAOYSA-N	181.195	-0.056	30	40	ABEB	
C[C@@H](N)[C@H](C#N)C(N)=S	66323314	REJBMKMSTYYIIN-DMTCNVIQSA-N	143.215	-0.241	30	40	ABEB	
N[C@@H](C=O)Cc1cnc[nH]1	3869972	VYOIELONWKIZJS-RXMQYKEDSA-N	139.158	-0.522	30	40	ABEB	endogenous,in-man
COCNC(=NC#N)NCOC	5810816	UAITYSAJVWQMCH-UHFFFAOYSA-N	172.188	-0.790	30	40	ABEB	
CC1(C)NC(=O)N(CC#N)C1=O	19804784	QIQDOQQFFVXNSD-UHFFFAOYSA-N	167.168	-0.160	30	40	ABEB	in-vitro
O=[S@]1OC[C@@H](F)O1	90558733	KFJPWGWEQDFGDD-ZRYSJWLSSA-N	126.108	-0.093	30	40	ABEB	
O=C[C@@H]1COCCO1	20446257	SOYANKPFXHJUCE-RXMQYKEDSA-N	116.116	-0.399	30	40	ABEB	
C=CCS(=O)(=O)CC(=O)O	58252113	XCWWXQXXKPAAST-UHFFFAOYSA-N	164.182	-0.328	30	40	ABEB	
COC(=O)[C@@H](C)C=O	3848374	HWYJZXYVLPKDLM-BYPYZUCNSA-N	116.116	-0.006	30	40	ABEB	
CN[C@@H](CS)C(=O)O	4280685	DVOOXRTYGGLORL-VKHMYHEASA-N	135.188	-0.411	30	40	ABEB	in-vitro
CCS(=O)(=O)CC=O	85352224	YCDZFILPLILCLX-UHFFFAOYSA-N	136.172	-0.380	30	40	ABEB	
CCS(=O)(=O)[C@@H]1C[C@]1(N)C#N	217965509	LXEGOUFCCNUGAN-RITPCOANSA-N	174.225	-0.586	30	40	ABEB	
N#C[C@@]1(CO)COC[C@H]2CCCN21	307641657	IWWGCCUBGNYQKC-RKDXNWHRSA-N	182.223	-0.264	30	40	ABEB	
N#Cc1ccc(S(N)(=O)=O)cn1	95883978	ZDFRONWVKDXVNE-UHFFFAOYSA-N	183.192	-0.399	30	40	ABEB	in-vitro
O=C[C@@H]1COC[C@H]1C=O	218867654	LNDCDHGVRYVITD-PHDIDXHHSA-N	128.127	-0.353	30	40	ABEB	
O=C(NO)C1CC1	19475648	VIHDBAIWGYSTFR-UHFFFAOYSA-N	101.105	-0.098	30	40	ABEB	in-vitro
C[C@H](C#N)CNN	34581998	FDEPXCBPWPUHGC-SCSAIBSYSA-N	99.137	-0.391	30	40	ABEB	in-vitro
CN(C)c1nc(C#N)nc(N(C)C)n1	1421002	MYBKPKPQXBMXMV-UHFFFAOYSA-N	192.226	-0.125	30	40	ABEB	
CC(C)CC/N=C(\N)N=C(N)N	5962530	QRIKZHOOEZGAQY-UHFFFAOYSA-N	171.248	-0.379	30	40	ABEB	
CC(C)(C)[C@H](N)C(=O)NO	69635487	DJJLOGJZDJEWQU-SCSAIBSYSA-N	146.190	-0.135	30	40	ABEB	
C#CC(=O)NC1CC1	82266215	DAZDJUSRUDPVJW-UHFFFAOYSA-N	109.128	-0.102	30	40	ABEB	
N#Cc1[nH]nc2ncnc(N)c12	3852596	ICJGLLYLYKFWDA-UHFFFAOYSA-N	160.140	-0.193	30	40	ABEB	
N#C[C@H]1CC[C@@H](N)NC1	2060989879	FUDJBMNHHVCIEY-RITPCOANSA-N	125.175	-0.206	30	40	ABEB	
COC(=O)c1ncn(CC#N)n1	1580006	JRAQCDVKAYYHHD-UHFFFAOYSA-N	166.140	-0.412	30	40	ABEB	
CCCn1c(=O)[nH]cc(C#N)c1=N	1666706	FNXNQBZGPZQQFZ-UHFFFAOYSA-N	178.195	-0.062	30	40	ABEB	
O=[S@@]1OC[C@@H](CF)O1	68590968	SJIDOEUWSBWFOJ-NHBGOVDGSA-N	140.135	-0.050	30	40	ABEB	
N#CCC(=O)OCCOC(=O)CC#N	1696094	UASCOHMZKHIVQW-UHFFFAOYSA-N	196.162	-0.100	30	40	ABEB	
C#CCOC(=O)[C@H]1CN=CNC1	1535055	KEBHGVXTLDRPHQ-UHFFFAOYSA-N	166.180	-0.590	30	40	ABEB	
N#Cc1cccc(C(N)=O)c1C(N)=O	1577999	FMAGIGBLQXVFFQ-UHFFFAOYSA-N	189.174	-0.244	30	40	ABEB	
CC(=O)O[C@@H]1C(=O)C=C(C)OC1=O	5082917	VPOWFCFQNHOSJZ-SSDOTTSWSA-N	184.147	-0.052	30	40	ABEB	
C[C@H](C#N)S(C)(=O)=O	43523012	ATLQGSIGVHOJKS-SCSAIBSYSA-N	133.172	-0.057	30	40	ABEB	in-vitro
Cn1c(N)c(C#N)c(O)c(F)c1=O	95096571	UDGWZTJUVFFVEU-UHFFFAOYSA-N	183.142	-0.316	30	40	ABEB	
CC1=NN(C)C(=O)/C1=N\O	100021234	OAUNJIILDXESFQ-DAXSKMNVSA-N	141.130	-0.336	30	40	ABEB	
N#CCCNC=O	1603435	LWUUXENGQFMODR-UHFFFAOYSA-N	98.105	-0.354	30	40	ABEB	
C[C@H](O)COCC#CCO	6020860	GFDLMAQAFYECMB-ZETCQYMHSA-N	144.170	-0.621	30	40	ABEB	
N/C(=N\O)N/N=C/c1cccnc1	6512823	KVCNFJKZABRGRE-BJMVGYQFSA-N	179.183	-0.291	30	40	ABEB	
O=C[C@@H](F)C(=O)O	34214542	UJZAWQINJHZMNV-UWTATZPHSA-N	106.052	-0.392	30	40	ABEB	in-vitro
CS(=O)(=O)[C@H]1C[C@@H]1C=O	217758714	YYKUJEGIMUQUIR-UHNVWZDZSA-N	148.183	-0.382	30	40	ABEB	
COC[C@@]1(C#N)C[C@H]1S(C)(=O)=O	217956531	YFWFGVRWSVNYLA-RQJHMYQMSA-N	189.236	-0.040	30	40	ABEB	
CC(C)[C@H](N)C(=O)NO	3997608	USSBBYRBOWZYSB-BYPYZUCNSA-N	132.163	-0.525	30	40	ABEB	
N#CCCC(N)=O	14718433	YKAWOJYVXDCFDP-UHFFFAOYSA-N	98.105	-0.225	30	40	ABEB	
CS(=O)(=O)[C@H]1C[C@]1(N)C#N	217956197	OEHOCUGZYIXIRG-WHFBIAKZSA-N	160.198	-0.976	30	40	ABEB	
C[C@@H]1[C@@]2(C#N)C(N)=NC(=O)[C@]12C#N	100216666	XWOPFTBMDBZBGZ-WDZBIPAOSA-N	174.163	-0.447	30	40	ABEB	
COC(=O)CC=O	2564831	AGADEVQOWQDDFX-UHFFFAOYSA-N	102.089	-0.252	30	40	ABEB	in-vitro
O=C1OCC[C@]12CO2	36436722	NEQGXDSEGXGESP-YFKPBYRVSA-N	114.100	-0.298	30	40	ABEB	
Cc1nnc(SCC#N)n(N)c1=O	107458260	PHNDUSIUUZPRAT-UHFFFAOYSA-N	197.223	-0.724	30	40	ABEB	
C=CCN[C@H](CC(=O)OC)C(=O)O	238338397	CKSDJJJGXDAWLJ-ZCFIWIBFSA-N	187.195	-0.222	30	40	ABEB	
Cc1nc2nc(N)c(C#N)cn2n1	4343446	SIXKMTUKVYUNED-UHFFFAOYSA-N	174.167	-0.113	30	40	ABEB	
CS(=O)(=O)[C@@H]1C[C@]1(C#N)C(=O)O	217955775	BELKJRKSYBGVME-INEUFUBQSA-N	189.192	-0.602	30	40	ABEB	
C=CCNC(=S)Nn1cnnc1	1883927	HSIHPXCZHMTHIP-UHFFFAOYSA-N	183.240	-0.118	30	40	ABEB	
CN(C)CC#CCN	13858991	KBCNCLOIEKNIFI-UHFFFAOYSA-N	112.176	-0.490	30	40	ABEB	
N#Cc1n[nH]c2nc[nH]c(=O)c12	18209861	YHAZQUSFSWHXKJ-UHFFFAOYSA-N	161.124	-0.482	30	40	ABEB	
CC(C)(C#N)NCCO	20177639	YCADCBJTVOGBQO-UHFFFAOYSA-N	128.175	-0.130	30	40	ABEB	
CN(C)/C=N\CCN1CCOCC1	104307444	VVNXNKDQJUQZOS-KTKRTIGZSA-N	185.271	-0.092	30	40	ABEB	
N#CCN1C(=O)CCC1=O	2145205	JPASFKUKAVEBDD-UHFFFAOYSA-N	138.126	-0.341	30	40	ABEB	
NCC#Cc1cnccn1	68576117	APWGPWSTUZZWOR-UHFFFAOYSA-N	133.154	-0.213	30	40	ABEB	
O/N=C1/CC/C(=N/O)c2[nH]nnc21	100672088	HOJSQMOWWJDVDW-UIYSNZQUSA-N	181.155	-0.045	30	40	ABEB	
C[C@@]1(C=O)CCC(=O)N1	238483666	JZMWYAIKSJZUSE-LURJTMIESA-N	127.143	-0.146	30	40	ABEB	
CS(=O)(=O)N1CCC(=NO)CC1	9256666	AKAMCNSWSJGOCV-UHFFFAOYSA-N	192.240	-0.128	30	40	ABEB	
C=C[C@@H]1C[C@]1(N)C(=O)O	13525914	GALLMPFNVWUCGD-INEUFUBQSA-N	127.143	-0.026	30	40	ABEB	in-vitro
C#C[C@]1(O)CC[C@H]2CO[C@H]1O2	105105288	XXRFAEWHLDWQRC-FXQIFTODSA-N	154.165	-0.114	30	40	ABEB	
CS(=O)(=O)NCC#N	5515268	WKFRGUWSNCMHOJ-UHFFFAOYSA-N	134.160	-0.941	30	40	ABEB	in-vitro
C[C@H](CS)C(=O)NCC(=O)O	22062081	VXOCIBBWDLKODX-SCSAIBSYSA-N	177.225	-0.247	30	40	ABEB	in-vitro
C=CCN1C(=O)C[C@@H](O)C1=O	144135223	QWPNRWFGPQLDFW-RXMQYKEDSA-N	155.153	-0.708	30	40	ABEB	
N#C/C=N/N1CCOCC1	1540132	XMPLPXUYWIJXFL-KRXBUXKQSA-N	139.158	-0.172	30	40	ABEB	
C#CCOCn1ccc(=O)[nH]c1=O	1636111	FELZLZWQZVDDGL-UHFFFAOYSA-N	180.163	-0.856	30	40	ABEB	
Cn1cc(C#CCN)cn1	37471041	OUMRGUPLKKYMJZ-UHFFFAOYSA-N	135.170	-0.270	30	40	ABEB	
C=C[C@H]1C[C@]1(N)C(=O)O	13525909	GALLMPFNVWUCGD-UJURSFKZSA-N	127.143	-0.026	30	40	ABEB	
COC(=O)Cn1cnc(C#N)n1	36379815	OGOQHEDOERHVQA-UHFFFAOYSA-N	166.140	-0.677	30	40	ABEB	in-vitro
CC(=O)NC(=O)CC#N	161383	KRLSYGUEXUKMQT-UHFFFAOYSA-N	126.115	-0.437	30	40	ABEB	
C[C@H](O)COS(C)(=O)=O	34160149	CKQAPCVWBGOGEW-BYPYZUCNSA-N	154.187	-0.657	30	40	ABEB	in-vitro
ON=CC(/C=N/O)=NO	1543300133	NBADLTRRAFIGAE-NVNCUCBLSA-N	131.091	-0.263	30	40	ABEB	
C[C@H](CC#N)NC(=O)[C@@H]1CCC(N)=N1	3599597	ADDCKPOXZPAILS-RQJHMYQMSA-N	194.238	-0.076	30	40	ABEB	
C=CCO[C@H]1CS(=O)(=O)C[C@H]1O	5290718	FOPJSWUFDQDSJJ-RQJHMYQMSA-N	192.236	-0.653	30	40	ABEB	
CCC[C@]1(C=O)NC(=O)N(C)C1=O	2041862	SVKZCYXUUHUDLJ-MRVPVSSYSA-N	184.195	-0.094	30	40	ABEB	
CN(C)/C(N)=N/C(=N)S	6371794	CXNDOSVLMPRBPY-UHFFFAOYSA-N	146.219	-0.273	30	40	ABEB	
O/N=C1\CC/C(=N\O)c2[nH]nnc21	102099064	HOJSQMOWWJDVDW-LQIBPGRFSA-N	181.155	-0.045	30	40	ABEB	
CC(=O)N(O)CCC[C@H](N)C(=O)O	5419884	LUZHSHCYVQASCO-LURJTMIESA-N	190.199	-0.584	30	40	ABEB	in-vitro
C=CCOC[C@@H](O)CN(C)CCO	196212551	ABMVJENDGPVRAB-VIFPVBQESA-N	189.255	-0.526	30	40	ABEB	
NC(N)=Nc1ccncc1C(=O)O	257197688	GMLBDJBZRJSIBU-UHFFFAOYSA-N	180.167	-0.315	30	40	ABEB	
C[N+]([O-])(CCC#N)CC(=O)O	1704323	YUVYKZCTIROVLD-UHFFFAOYSA-N	158.157	-0.071	30	40	ABEB	
C[C@@H]1S/C(=N\C(=N)N)NC1=O	19819669	PQBXTUPADJMVTO-REOHCLBHSA-N	172.213	-0.513	30	40	ABEB	
C#C[C@@]1(O)CC[C@H]2CO[C@H]1O2	105105284	XXRFAEWHLDWQRC-BIIVOSGPSA-N	154.165	-0.114	30	40	ABEB	
C=C[C@H](N)CCO	12650507	FZXLYJICRBQJMA-YFKPBYRVSA-N	101.149	-0.118	30	40	ABEB	
N#Cc1c(N)nc(N)nc1N	66327957	OXBKPLFFXBNIHW-UHFFFAOYSA-N	150.145	-0.905	30	40	ABEB	in-vitro
C=CCn1cc(F)c(=O)[nH]c1=O	77230	NUSNKFZUAGYVMV-UHFFFAOYSA-N	170.143	-0.138	30	40	ABEB	biogenic
C[C@@H]1OC(=O)/C(=C/N(C)C)C1=O	31960572	IGLMBQZKHYREAW-WHEKYOLUSA-N	169.180	-0.054	30	40	ABEB	
C=CCN1CC(O)C1	36436721	CETSLBICOFFQIG-UHFFFAOYSA-N	113.160	-0.151	30	40	ABEB	
N#Cc1cc(C(=O)O)[nH]n1	72190618	NTSMOUACTOCHOU-UHFFFAOYSA-N	137.098	-0.020	30	40	ABEB	
C[C@@H](C#CCN(C)C)OCCO	5515407	QCYPDRWRMLRKDR-VIFPVBQESA-N	171.240	-0.051	30	40	ABEB	
CS(=O)(=O)[C@H]1C[C@H]1C#N	217752585	ZMIIPDBEJDEVFS-WHFBIAKZSA-N	145.183	-0.057	30	40	ABEB	
CC[C@@]1(C=O)NC(=O)NC1=O	1595903	XZYRLKABJYYRTM-LURJTMIESA-N	156.141	-0.827	30	40	ABEB	
N/N=C(\N)c1ccc2c(c1)OCO2	2580806	GQAUGXWJWRWAME-UHFFFAOYSA-N	179.179	-0.006	30	40	ABEB	
N/N=C(\N)CCCC/C(N)=N/N	4203867	WNGRNVCFBQYRKR-UHFFFAOYSA-N	172.236	-0.991	30	40	ABEB	
C[C@H](O)C/C=N\N=C(N)N	6487011	GCNAMJRIMHGMRQ-PKGHQEQGSA-N	144.178	-0.984	30	40	ABEB	
C[C@H]1C(=O)C(=O)C=CN1C	13831142	ORRXMVISQFUGSY-YFKPBYRVSA-N	139.154	-0.028	30	40	ABEB	
C#CCN1CCC(C(N)=O)CC1	41635686	QTIJDAKMQZOACZ-UHFFFAOYSA-N	166.224	-0.183	30	40	ABEB	
COC(=O)C#CCNC(C)=O	307314915	LLSGPVSZYITKOS-UHFFFAOYSA-N	155.153	-0.701	30	40	ABEB	
C[C@H](O)C#CCOCCO	5515408	MQQIWYPOMQRMSL-ZETCQYMHSA-N	144.170	-0.621	30	40	ABEB	
C/C(=N\O)C(=O)NCC1CCNCC1	13119617	LLMMROALTGZYNZ-KPKJPENVSA-N	199.254	-0.048	30	40	ABEB	
N#Cc1c[nH]c2ncnn2c1=O	100020189	MSOCXWGXAHHXKE-UHFFFAOYSA-N	161.124	-0.711	30	40	ABEB	
O=C(NO)c1cc(=O)[nH]o1	16983356	MRTLHKINKKLJRV-UHFFFAOYSA-N	144.086	-0.913	30	40	ABEB	
N#C[C@H]1COC[C@@H]1O	80227461	KZVPMNPHZILVPO-WHFBIAKZSA-N	113.116	-0.483	30	40	ABEB	
[O-][n+]1cn(O)cc1/C=N/O	2379268	DOQOUJHVJXCOOT-ORCRQEGFSA-N	143.102	-0.833	30	40	ABEB	
C[S@](=O)CC#N	36056177	PDYQATNUIZPQSW-ZCFIWIBFSA-N	103.146	-0.112	30	40	ABEB	in-vitro
CN(C)S(=O)(=O)N(C)CCC#N	20257928	DHPGSEUWTGMTSM-UHFFFAOYSA-N	191.256	-0.362	30	40	ABEB	in-vitro
Cc1nonc1/C(N)=N/O	4342611	OHCOZSHFZBUMTH-UHFFFAOYSA-N	142.118	-0.527	30	40	ABEB	
C(=N\NC1=NCCN1)\c1ccncc1	31772189	HABULXCIJXBFRG-QPEQYQDCSA-N	189.222	-0.036	30	40	ABEB	
CC1=C(N)C(=O)C(C)=C(N)C1=O	1703293	FZHCMGZKAIACTQ-UHFFFAOYSA-N	166.180	-0.396	30	40	ABEB	
CC1(COS(C)(=O)=O)COC1	38220621	UEDUZYXWOZILMR-UHFFFAOYSA-N	180.225	-0.001	30	40	ABEB	in-vitro
C=C(C)CN1CCNC(=O)C1	39990585	QFNQXYTYDBCUPR-UHFFFAOYSA-N	154.213	-0.006	30	40	ABEB	
Cn1nccc1C(=O)NC[C@@H]1CO1	95096790	JEXHJOKWBMQWFS-ZCFIWIBFSA-N	181.195	-0.451	30	40	ABEB	
C[C@H]1[C@@]2(C#N)C(=O)N=C(N)[C@@]12C#N	4776657	XWOPFTBMDBZBGZ-VXFFBNABSA-N	174.163	-0.447	30	40	ABEB	
C[N+]1(C)C[C@@H](O)C[C@@H]1C(=O)O	1531041	MUNWAHDYFVYIKH-NTSWFWBYSA-O	160.193	-0.719	30	40	ABEB	endogenous,in-man
Cc1c(C[C@@H](C#N)C(N)=O)cnn1C	44920546	GFVRUCGTCQOERU-ZETCQYMHSA-N	192.222	-0.104	30	40	ABEB	
O=C[C@@H]1COC[C@@H]1C=O	218867596	LNDCDHGVRYVITD-OLQVQODUSA-N	128.127	-0.353	30	40	ABEB	
CC#CCS(N)(=O)=O	68983441	DXRISXVDZWCHIU-UHFFFAOYSA-N	133.172	-0.702	30	40	ABEB	
CO/N=C/[C@H]1C(=O)NN=C1C	100925903	OCQKPIBUGFFOPC-ORBGIKNASA-N	155.157	-0.260	30	40	ABEB	
NC(N)=N[C@@H]1CCCNC1	199495608	BKFIDJBLHARZFB-RXMQYKEDSA-N	142.206	-0.988	30	40	ABEB	
N#C[C@@H]1COC[C@@H](N)C1	260881461	NLIQPECIIHRPJE-RITPCOANSA-N	126.159	-0.126	30	40	ABEB	
CN/N=C(\C)C(=O)O	16939438	XTHGUOLIAUGFIS-ZZXKWVIFSA-N	116.120	-0.334	30	40	ABEB	
C=CCOC(=O)NCC(=O)O	67176172	ZNUQQBSUOAMEBA-UHFFFAOYSA-N	159.141	-0.017	30	40	ABEB	
N#Cc1ncc2c(n1)CNC2	35270098	XGULKVWYPKGQSM-UHFFFAOYSA-N	146.153	-0.049	30	40	ABEB	
CC1=C(O)C(=O)[C@H]2O[C@@H]2C1=O	100108624	ATFNSNUJZOYXFC-RNFRBKRXSA-N	154.121	-0.262	30	40	ABEB	
O=C(NO)[C@@H]1CC(=O)N(CC2CC2)C1	96526531	OWFARDLVVJARSH-SSDOTTSWSA-N	198.222	-0.250	30	40	ABEB	
CN(C)/C=N\C(=O)CN1CCCC1=O	103894338	NPTHSUNYHJGRLM-YFHOEESVSA-N	197.238	-0.275	30	40	ABEB	
N#CC(C#N)=NC(C#N)C#N	3958386	QINJQMVIYCUTJT-UHFFFAOYSA-N	143.109	-0.110	30	40	ABEB	
CC1=NN(C(N)=S)C(=O)/C1=N\O	6796039	AUMYQUGFWDGBLF-BAQGIRSFSA-N	186.196	-0.722	30	40	ABEB	
C=CCN1CCO[C@@H](CN)C1	11885740	GXWHECHKQXAKIR-QMMMGPOBSA-N	156.229	-0.168	30	40	ABEB	
C=CC[C@H](N)CO	38349998	WCZXECFPTUZDMM-YFKPBYRVSA-N	101.149	-0.118	30	40	ABEB	in-vitro
CC(=O)C1=C(O)CS(=O)(=O)N=C1	1082565382	PTMGCAIIYWEPLB-UHFFFAOYSA-N	189.192	-0.198	30	40	ABEB	
N/C(Cn1cccn1)=N\O	19431515	GVPSVVIOXVELTO-UHFFFAOYSA-N	140.146	-0.371	30	40	ABEB	in-vitro
O=C(O)C[N+](=O)[O-]	5178426	RGHXWDVNBYKJQH-UHFFFAOYSA-N	105.049	-0.652	30	40	ABEB	
N/C(=N/O)N/N=C\c1ccccn1	5518113	LQTUTRIYIMJAIC-YHYXMXQVSA-N	179.183	-0.291	30	40	ABEB	
C#CCOC(=O)[C@@H](N)CS	31871324	HFSFGDBVVUCVMT-YFKPBYRVSA-N	159.210	-0.580	30	40	ABEB	
C[C@@H](C#N)NC(N)=O	40360918	YLYPNSSIEICLKZ-VKHMYHEASA-N	113.120	-0.433	30	40	ABEB	in-vitro
CC/N=C(\N)C(=N)NCC	1716285	WTVAOEKGONIERO-UHFFFAOYSA-N	142.206	-0.050	30	40	ABEB	
O=C1C=C(O)C(=O)[C@@H]2O[C@@H]12	100015635	HWTYHISMBRULSZ-WDSKDSINSA-N	140.094	-0.653	30	40	ABEB	
CC1(C)COC[C@](C#N)(CO)N1	169804194	JSAKJAMEIGNHPQ-QMMMGPOBSA-N	170.212	-0.361	30	40	ABEB	
C[C@H](NC(=O)N[C@H](C)C#N)C(N)=O	1587785	ZOPFEBXTOAWHCN-UHNVWZDZSA-N	184.199	-0.929	30	40	ABEB	
NC(=O)CN1CCC(=NO)CC1	9256676	UMHVWNLLJUZCFC-UHFFFAOYSA-N	171.200	-0.602	30	40	ABEB	in-vitro
C=CCNC(=O)C(=O)NC(C)C	5380979	XDUGNKGSHWNDSV-UHFFFAOYSA-N	170.212	-0.187	30	40	ABEB	
C/C=N/N(C)c1cc(=O)n(C)c(=O)[nH]1	9312155	DSHFKISALBFYGD-RUDMXATFSA-N	196.210	-0.485	30	40	ABEB	
CCOC(=O)[C@@H](C#N)C(N)=O	14608638	BPBVVBITKHLJQM-BYPYZUCNSA-N	156.141	-0.825	30	40	ABEB	in-vitro
C[C@@H]1C[C@@]1(/C(N)=N/O)S(C)(=O)=O	96524304	ZEDRISJOMNLLSN-INEUFUBQSA-N	192.240	-0.444	30	40	ABEB	
CC(C)(C)/N=C(/N)NC(=N)N	2037609	ABXRXKAWSZNOSP-UHFFFAOYSA-N	157.221	-0.417	30	40	ABEB	
C#CCNS(C)(=O)=O	34211333	ARSQCIRDYSOFEN-UHFFFAOYSA-N	133.172	-0.831	30	40	ABEB	in-vitro
CN(C)c1nc(N)nc(CS)n1	5497337	NMNFODOEPVKFAU-UHFFFAOYSA-N	185.256	-0.050	30	40	ABEB	
C=CCN[C@@H](CC(=O)O)C(=O)O	95857500	UQALFTSHXGPUDP-YFKPBYRVSA-N	173.168	-0.310	30	40	ABEB	
C=CCn1cc(C#N)c(=O)[nH]c1=O	168335	LPDJFWOEFJOJMB-UHFFFAOYSA-N	177.163	-0.406	30	40	ABEB	
N#Cc1cnn(CCO)c1	35322868	QNVZNWVEPSFMRL-UHFFFAOYSA-N	137.142	-0.253	30	40	ABEB	in-vitro
N#CCn1cc(C(=O)O)nn1	62295520	ZWRKFKVETIDAHK-UHFFFAOYSA-N	152.113	-0.500	30	40	ABEB	
N#CCC[C@@H](N)C(=O)O	1530271	VZSTVUJXUYNIOQ-SCSAIBSYSA-N	128.131	-0.298	30	40	ABEB	in-vitro
C=C(C)C(=O)N/C(N)=N/C(N)=O	5853479	RVUWPTIRYYWGEM-UHFFFAOYSA-N	170.172	-0.928	30	40	ABEB	
C=CCN1CCNS1(=O)=O	96531991	RXTTYZRSBVAEBW-UHFFFAOYSA-N	162.214	-0.678	30	40	ABEB	
N#C[C@@H]1CO1	2037747	RSHIVZARDAPEDE-GSVOUGTGSA-N	69.063	-0.091	30	40	ABEB	in-vitro
N#CCCN1CCN(C(=O)CN)CC1	2599566	NJHGGPFPQGSEQH-UHFFFAOYSA-N	196.254	-0.997	30	40	ABEB	
Nc1ncnc(N)c1/C=N/O	17355073	BZFIGHILKMPLOG-BCTAIJSYSA-N	153.145	-0.551	30	40	ABEB	
CC1CC(=O)C(=C2NCCN2)C(=O)C1	20674354	QFTUPOBDOYZZJV-UHFFFAOYSA-N	194.234	-0.041	30	40	ABEB	
C#CCNC(=O)NOCC	95949478	XYHQLLOLJURJNA-UHFFFAOYSA-N	142.158	-0.130	30	40	ABEB	
C=C1[C@@H](C(=O)O)[C@H]1C(=O)O	161610	XZVHROKAQFFOCA-ZXZARUISSA-N	142.110	-0.042	30	40	ABEB	
Cn1nc(C#N)c2c(N)ncnc21	1707668	WNNCJLSKKIGUNG-UHFFFAOYSA-N	174.167	-0.183	30	40	ABEB	
N#Cc1ncn2ncnc(O)c12	26896182	IUWQJVNQKRHPFT-UHFFFAOYSA-N	161.124	-0.298	30	40	ABEB	
N#Cc1nc(N)c(C#N)nc1N	38251082	VNDBCICANXNQOW-UHFFFAOYSA-N	160.140	-0.616	30	40	ABEB	
C#CCN(CC(=O)O)CC(=O)O	59238108	PJZLRSBZQYZNOL-UHFFFAOYSA-N	171.152	-0.909	30	40	ABEB	
N#Cc1cc(C(=O)O)c[nH]c1=O	212174354	BNNQTMPZASYUQJ-UHFFFAOYSA-N	164.120	-0.055	30	40	ABEB	
CN[C@H](CS)C(=O)O	4280686	DVOOXRTYGGLORL-GSVOUGTGSA-N	135.188	-0.411	30	40	ABEB	
N#Cc1nccnc1N1CC[C@@H](O)C1	61707569	CONRAFAGRKKPOY-SSDOTTSWSA-N	190.206	-0.081	30	40	ABEB	
N#CCN1CC[C@H](C(=O)O)CC1=O	575447534	YLNOOHSGOLFOGS-LURJTMIESA-N	182.179	-0.167	30	40	ABEB	
O=C1C=C(O)C(=O)[C@@H]2O[C@H]12	160769	HWTYHISMBRULSZ-RITPCOANSA-N	140.094	-0.653	30	40	ABEB	
CCC1[C@@H](C#N)C(=O)NC(=O)[C@H]1C#N	15858196	PYWMNMCKOAZDFS-DGUCWDHESA-N	191.190	-0.051	30	40	ABEB	
C=C(OC)[C@@H](N)C(=O)OC	16189516	YRNWHQVCPSBIHM-RXMQYKEDSA-N	145.158	-0.353	30	40	ABEB	
O=C(CCS)OCCO	6130091	UUIOQYGNBFPNKK-UHFFFAOYSA-N	150.199	-0.158	30	40	ABEB	in-vitro
N#Cc1[nH]nc2c1CNCC2	24732338	UNEVUHVRMKZJKR-UHFFFAOYSA-N	148.169	-0.073	30	40	ABEB	
NC(=O)NCCS	16990143	XLCDSNFXNIFAJK-UHFFFAOYSA-N	120.177	-0.416	30	40	ABEB	
CN1CCNC[C@@H]1C#N	85805582	UVVVPHSDEZUWCT-LURJTMIESA-N	125.175	-0.586	30	40	ABEB	in-vitro
NC(N)=N/N=C/c1ccccn1	6591121	KSLOKWBVLKXQPC-VZUCSPMQSA-N	163.184	-0.311	30	40	ABEB	
CC(=O)C(=O)CC=O	39067290	QGGCMCHYJIPQCE-UHFFFAOYSA-N	114.100	-0.267	30	40	ABEB	
C#CCn1cnc2c(cnn2C)c1=O	70825077	PLRLGTHHTXJCGD-UHFFFAOYSA-N	188.190	-0.237	30	40	ABEB	
C#CCOC(=O)[C@H](N)CS	31871326	HFSFGDBVVUCVMT-RXMQYKEDSA-N	159.210	-0.580	30	40	ABEB	
CCOC(=O)C(=NO)C(C)=O	254385743	IACSYDRIOYGJNH-UHFFFAOYSA-N	159.141	-0.031	30	40	ABEB	
NC(N)=Nc1cccc(C(=O)O)n1	166947010	UDNIKYHYKOKXFD-UHFFFAOYSA-N	180.167	-0.315	30	40	ABEB	
C=CCOC(=O)N[C@@H](CO)C(=O)O	2584020	GYRYAHKJRNWKMK-YFKPBYRVSA-N	189.167	-0.656	30	40	ABEB	
CC(=O)ONc1ncnc2nonc12	5624866	OBXPOCZAWCTQAP-UHFFFAOYSA-N	195.138	-0.097	30	40	ABEB	
N#CCCN1CC[C@@H](O)C1	39078672	WVOXJBSAWSCZLL-SSDOTTSWSA-N	140.186	-0.033	30	40	ABEB	
O/N=C1\CCNC1	104623374	HGAWACRPWVRCFI-GQCTYLIASA-N	100.121	-0.190	30	40	ABEB	
N#C[C@@H]1COC[C@H](N)C1	260881457	NLIQPECIIHRPJE-PHDIDXHHSA-N	126.159	-0.126	30	40	ABEB	
C[C@@H](O)C[C@H]([C@H](O)C=O)N(C)C	5119308	VTJCSBJRQLZNHE-BWZBUEFSSA-N	175.228	-0.753	30	40	ABEB	
Cc1cnc(/C=N\NC(N)=S)cn1	17020888	XUOAZHQKVITFGH-WCIBSUBMSA-N	195.251	-0.048	30	40	ABEB	
C#C[C@]1(O)C=C[C@@H]2CO[C@@H]1O2	100021864	ARZBZJFJOOUETL-PRJMDXOYSA-N	152.149	-0.338	30	40	ABEB	
Cn1cc(C(=O)OCC#N)nn1	307300268	VZMGYSMKYLFSQP-UHFFFAOYSA-N	166.140	-0.505	30	40	ABEB	
C[C@@]1(C(N)=O)CO1	6482222	PDVDUMUGNNQALL-BYPYZUCNSA-N	101.105	-0.739	30	40	ABEB	
N#Cc1ccc2n[nH]c(=O)n2c1	39081435	CIZFUHJORHHCMG-UHFFFAOYSA-N	160.136	-0.106	30	40	ABEB	
ON=C(/C=N/O)/C=N/O	101129671	NBADLTRRAFIGAE-GRSRPBPQSA-N	131.091	-0.263	30	40	ABEB	
N/C(=N\O)N/N=C/c1ncccc1O	6511523	WAJUJFNRZDWASM-ONNFQVAWSA-N	195.182	-0.585	30	40	ABEB	
NC(=S)N/N=C\c1ncccc1N	8665373	XMYKNCNAZKMVQN-WCIBSUBMSA-N	195.251	-0.169	30	40	ABEB	
C#CCCN1CCS(=O)(=O)CC1	82493811	FKRGKYLWRGAEJD-UHFFFAOYSA-N	187.264	-0.260	30	40	ABEB	
CCNC(=O)NC(=O)/C(C#N)=N\O	5312127	LKDPYACUJRSFNP-WMZJFQQLSA-N	184.155	-0.814	30	40	ABEB	
Cn1cc([C@H](N)C#N)cn1	20075410	CWJJGKLBWFQCQC-ZCFIWIBFSA-N	136.158	-0.057	30	40	ABEB	
CN1C(=O)CC[C@@H]1C=O	34490596	OTKGOSOTGGCFER-RXMQYKEDSA-N	127.143	-0.194	30	40	ABEB	
Cc1cc(=O)n(N)c(SCC#N)n1	3771436	AZHLLRZJVUMBNS-UHFFFAOYSA-N	196.235	-0.119	30	40	ABEB	
CN1CCC/C1=N\N	4822963	JRHVXRHRHIOYJM-FNORWQNLSA-N	113.164	-0.016	30	40	ABEB	
C/N=C(/NN)SC	5372216	DEBSGSSEGYQBKX-UHFFFAOYSA-N	119.193	-0.202	30	40	ABEB	
C[C@@H]1S/C(=N/CO)NC1=O	6932464	MTHFXFNJIGCLGC-VKHMYHEASA-N	160.198	-0.456	30	40	ABEB	
N/C(CCC/C(N)=N/O)=N\O	16082793	DKMZUMZWHXXIJF-UHFFFAOYSA-N	160.177	-0.351	30	40	ABEB	
C=CCOC(=O)/C=C/C(=O)NC(N)=O	1686683	CIQGPYSOLICHIH-ONEGZZNKSA-N	198.178	-0.533	30	40	ABEB	
C[C@](N)(CS)C(=O)O	13525849	NZBONMFLYFGTAC-BYPYZUCNSA-N	135.188	-0.282	30	40	ABEB	in-vitro
C=CCNc1cc(=O)n(C)c(=O)n1C	2023469	CSUZKYMDPRTLCG-UHFFFAOYSA-N	195.222	-0.318	30	40	ABEB	
CC(=O)OCC=O	2584547	GUPGZURVZDIQPM-UHFFFAOYSA-N	102.089	-0.252	30	40	ABEB	
C#CC(=O)N1CCC[C@@H]1C(=O)O	19473443	WIPABIPHFAHZDB-ZCFIWIBFSA-N	167.164	-0.305	30	40	ABEB	
CN(C)/C=N/N1CCN(C)CC1	31720245	KBIHWECMUUZCFG-CMDGGOBGSA-N	170.260	-0.261	30	40	ABEB	
C#C[C@H]1C[C@]1(N)C(=O)O	219146868	PFLOPDCHKACRDW-UJURSFKZSA-N	125.127	-0.578	30	40	ABEB	
COC(=O)[C@@H](CS)NC(C)=O	156768	QTKAQJWFVXPIFV-RXMQYKEDSA-N	177.225	-0.406	30	40	ABEB	
C#CCOC(=O)/C=C/C(=O)OCC#C	5282257	UDTFMMZGEOHGNU-AATRIKPKSA-N	192.170	-0.105	30	40	ABEB	
COC(=O)[C@H](N)C#N	78724315	CMCVOLORCOVKGB-GSVOUGTGSA-N	114.104	-0.990	30	40	ABEB	in-vitro
CC(=O)C[N+](=O)[O-]	100084490	QCDJOJKIHZQJGX-UHFFFAOYSA-N	103.077	-0.148	30	40	ABEB	in-vitro
ON=CC=NO	257352448	LJHFIVQEAFAURQ-UHFFFAOYSA-N	88.066	-0.094	30	40	ABEB	in-vitro
N#C[C@H]1CC[C@H](N)NC1	2060989878	FUDJBMNHHVCIEY-PHDIDXHHSA-N	125.175	-0.206	30	40	ABEB	
C#CCNC(=O)CN1CSCC1=O	58010677	SPHIUROFAQISBY-UHFFFAOYSA-N	198.247	-0.731	30	40	ABEB	
N#CCC(=O)N1CCC(C(N)=O)CC1	555297	QDZGVYBBITWTIU-UHFFFAOYSA-N	195.222	-0.376	30	40	ABEB	in-vitro
CS(=O)(=O)[C@H]1C[C@@]1(C#N)C(=O)O	217955699	BELKJRKSYBGVME-NJGYIYPDSA-N	189.192	-0.602	30	40	ABEB	
Cn1nccc1C(=O)NC[C@H]1CO1	95096791	JEXHJOKWBMQWFS-LURJTMIESA-N	181.195	-0.451	30	40	ABEB	
CC(=O)N(O)CC(C)(C)O	4775628	COALCGIYGVGNAM-UHFFFAOYSA-N	147.174	-0.005	30	40	ABEB	
CN[C@@H](C)C/C(N)=N\O	70603427	CSUXTZGNDUZGNF-BYPYZUCNSA-N	131.179	-0.269	30	40	ABEB	
N#CC12CC(N)(CO1)C2	1083103509	LAAAEWNWLIDTTN-UHFFFAOYSA-N	124.143	-0.230	30	40	ABEB	
CS(=O)(=O)[C@@H]1C[C@@]1(N)C#N	217955961	OEHOCUGZYIXIRG-RFZPGFLSSA-N	160.198	-0.976	30	40	ABEB	
C[N+]1(C)C[C@@H](O)C[C@H]1C(=O)O	1634593	MUNWAHDYFVYIKH-WDSKDSINSA-O	160.193	-0.719	30	40	ABEB	in-vitro
C=C(C)C(=O)NCC(=O)O	1459981	BOURDYMMTZXVRY-UHFFFAOYSA-N	143.142	-0.237	30	40	ABEB	
O=C1C=C(O)NC1	100869931	NJJPXMPIMYDKGI-UHFFFAOYSA-N	99.089	-0.442	30	40	ABEB	
CNC1CN(c2nccnc2C#N)C1	1775976858	QPUFIVXWIIVBKL-UHFFFAOYSA-N	189.222	-0.244	30	40	ABEB	
CN(C)C(=N)/N=C(\N)N(C)C	6378839	BJPJCOUGXXPPSB-UHFFFAOYSA-N	157.221	-0.641	30	40	ABEB	
C#CC[n+]1ccn(CC(=O)N(C)C)c1	13115852	MVCIBNIWDZLLQX-UHFFFAOYSA-N	192.242	-0.503	30	40	ABEB	
O=c1nc(/C=N\O)cc[nH]1	100005455	XBWGLAJSRHRQSF-CLTKARDFSA-N	139.114	-0.422	30	40	ABEB	
C#C[C@@](C)(N)C(=O)O	32501213	CDDYDNDKMRLQEC-RXMQYKEDSA-N	113.116	-0.578	30	40	ABEB	
CO[C@H]1O[C@@H](CO)[C@@H]2O[C@H]12	4429901	JUSRGBNWFOHRCD-BXKVDMCESA-N	146.142	-0.883	30	40	ABEB	
CN(C)/C=N\N1CCN(C)CC1	31720243	KBIHWECMUUZCFG-HJWRWDBZSA-N	170.260	-0.261	30	40	ABEB	
C=CCn1c(N)c(C(=O)O)cnc1=O	222634023	NAGPJYPYGPFSJV-UHFFFAOYSA-N	195.178	-0.290	30	40	ABEB	
N#CCC[C@H](N)C(=O)O	1530270	VZSTVUJXUYNIOQ-BYPYZUCNSA-N	128.131	-0.298	30	40	ABEB	in-vitro
CCC1[C@@H](C#N)C(=O)NC(=O)[C@@H]1C#N	1573156	PYWMNMCKOAZDFS-RNFRBKRXSA-N	191.190	-0.051	30	40	ABEB	
CCOC(=O)/C(C)=N\N	5046670	NIYVZRKZUJAEJI-DAXSKMNVSA-N	130.147	-0.116	30	40	ABEB	
Cn1ccc(O)c(C#N)c1=O	6494657	JOTXKBDAQVLFAX-UHFFFAOYSA-N	150.137	-0.037	30	40	ABEB	biogenic
Cn1cnc(C#N)n1	60060264	FLGDSZZTEJTGJH-UHFFFAOYSA-N	108.104	-0.313	30	40	ABEB	
O=C1CS/C(=N/CCCO)N1	618254667	GNOYJGMTMPKBHF-UHFFFAOYSA-N	174.225	-0.412	30	40	ABEB	
CN(C)C[C@](C)(N)C#N	45175663	FCAWIDJUWFMBJU-ZCFIWIBFSA-N	127.191	-0.211	30	40	ABEB	in-vitro
CS(=O)(=O)OC[C@H]1CCCN1	82006252	AIJZAVVGTBMMMB-ZCFIWIBFSA-N	179.241	-0.285	30	40	ABEB	
N#CCc1n[nH]c(=O)o1	211620849	UNVQOHDVTQHGKO-UHFFFAOYSA-N	125.087	-0.571	30	40	ABEB	
O=CC(C=O)[N+](=O)[O-]	100051424	WQDQLOXQQUFECI-UHFFFAOYSA-N	117.060	-0.971	30	40	ABEB	
C=C[C@H](O)CN1CC1	1677539	MJVIZWIQHKRBPI-LURJTMIESA-N	113.160	-0.151	30	40	ABEB	
C1C[S+]2CCN1CC2	4962228	LUMOOLMMNBLYTB-UHFFFAOYSA-N	130.236	-0.066	30	40	ABEB	
C[C@@](N)(C#N)CO	34289471	FSRLLJVJCVKHQI-SCSAIBSYSA-N	100.121	-0.780	30	40	ABEB	in-vitro
N#C[C@H](N)c1nnc2n1CCC2	72206968	ALDAXCKUHUEZKL-YFKPBYRVSA-N	163.184	-0.252	30	40	ABEB	
O=[S@]1OC[C@H](F)O1	90558732	KFJPWGWEQDFGDD-BVDHOBGZSA-N	126.108	-0.093	30	40	ABEB	
C=C(C(=O)O)[C@H](CC(=O)O)C(=O)O	105155	WOZHZOLFFPSEAM-BYPYZUCNSA-N	188.135	-0.197	30	40	ABEB	biogenic
O=C1CCCC(=O)C1=C1NCCN1	13637221	FRZAROBLJZPYSW-UHFFFAOYSA-N	180.207	-0.287	30	40	ABEB	
C=CCNC(=O)[C@@H](C)N	19488259	GXEQQAPKILGZLE-RXMQYKEDSA-N	128.175	-0.364	30	40	ABEB	
C=CCNC(=O)C1=NN(C)C(=O)CC1	40012160	MCJXTRHIPGLQGJ-UHFFFAOYSA-N	195.222	-0.103	30	40	ABEB	
C[C@@H](CC#N)NN	22995824	PSXXNWCPDFFHMI-BYPYZUCNSA-N	99.137	-0.248	30	40	ABEB	
CC1=NOC(=O)[C@H]1CCO	100529260	LLBHKMWFPCRPDG-YFKPBYRVSA-N	143.142	-0.082	30	40	ABEB	
CCOC(=O)C1=C(N)OCC1=O	337084	ZILFVVMLKLGHQI-UHFFFAOYSA-N	171.152	-0.681	30	40	ABEB	
CC[C@@H](C)[C@H](N)C(=O)NO	69635474	GMKATDLSKRGLMZ-UHNVWZDZSA-N	146.190	-0.135	30	40	ABEB	
O/N=C1/C(/C=N/O)=NO/C1=N/O	100922364	MUSJQOCVOMJUNH-MDYVDHJRSA-N	172.100	-0.550	30	40	ABEB	
N/C(=N\O)c1ccccc1/C(N)=N/O	16082766	ABLRNIOEOXBEEN-UHFFFAOYSA-N	194.194	-0.124	30	40	ABEB	
C#CCNO	33961334	GXELRIQNUPNXJU-UHFFFAOYSA-N	71.079	-0.402	30	40	ABEB	
CC1(C)[C@@H](O)[C@]1(O)C=O	40448668	ZSLYPWDYNSFTKL-INEUFUBQSA-N	130.143	-0.683	30	40	ABEB	
CNc1ncc(C#N)c(N)n1	70019573	QAQICDPDOLTYMB-UHFFFAOYSA-N	149.157	-0.028	30	40	ABEB	
O=C[C@H]1COC[C@@H]1C=O	218867716	LNDCDHGVRYVITD-WDSKDSINSA-N	128.127	-0.353	30	40	ABEB	
Cc1nn(CCO)c(N)c1C#N	1576950	BLEZVCYUFBTTOD-UHFFFAOYSA-N	166.184	-0.362	30	40	ABEB	
Cc1[nH]c(=O)[nH]c(=O)c1/C=N/O	12649715	QASVBXKZOASRMM-FARCUNLSSA-N	169.140	-0.820	30	40	ABEB	
C#C[C@]1(O)CCN(C)C1	83052681	JQECONUSRDRNSH-ZETCQYMHSA-N	125.171	-0.314	30	40	ABEB	
C=CCOC[C@@H](O)CNC	3164844	GVUKYWNSUGHMHQ-ZETCQYMHSA-N	145.202	-0.231	30	40	ABEB	in-vitro
NC(=S)N/N=C(\CF)C(=O)O	4974434	GHLVCHKWWVLIMR-FARCUNLSSA-N	179.176	-0.770	30	40	ABEB	
O=C[C@@H]1CC[C@@H](C=O)O1	34027305	HAOYDCSWMDWMGF-WDSKDSINSA-N	128.127	-0.068	30	40	ABEB	
CNN=C(/C=N\O)/C=N/O	1395559	BYULFXFEINOTAX-QIEWAVFBSA-N	144.134	-0.518	30	40	ABEB	
CN1COCN/C1=N\[N+](=O)[O-]	21297138	GAYLOVDFGKQKCJ-UHFFFAOYSA-N	160.133	-0.999	30	40	ABEB	in-vitro
N/C(=N/O)c1cnc[nH]1	104595523	VQAHIWBVFLBMRU-UHFFFAOYSA-N	126.119	-0.496	30	40	ABEB	
CC/C=N\NC(=N)N	4759167	PDLUEZCGOCZWDX-CLTKARDFSA-N	114.152	-0.135	30	40	ABEB	
OCCC#CCCO	1709927	ITLHEQKODIKDEM-UHFFFAOYSA-N	114.144	-0.245	30	40	ABEB	
C/C=C/C1=CC(=O)[C@H](O)[C@H]1O	100020097	MHOOPNKRBMHHEC-HZIBQTDNSA-N	154.165	-0.207	30	40	ABEB	biogenic,in-vitro
C=CCn1ccc(=O)[nH]c1=O	1644934	NDDLIGBQLZCCIZ-UHFFFAOYSA-N	152.153	-0.277	30	40	ABEB	
CC(C)[C@@H](N)C(=O)NO	3997609	USSBBYRBOWZYSB-SCSAIBSYSA-N	132.163	-0.525	30	40	ABEB	in-vivo
C[C@H]1COC[C@@](C#N)(CO)N1	306145874	UJKQGEOVNLAKJD-NKWVEPMBSA-N	156.185	-0.751	30	40	ABEB	
C[C@H](S)[C@H](N)C(=O)O	5395369	TYEIDAYBPNPVII-HRFVKAFMSA-N	135.188	-0.283	30	40	ABEB	
CC1=NNC(=O)/C1=N\O	17058625	FRFUQFYJLUNMDO-UHFFFAOYSA-N	127.103	-0.678	30	40	ABEB	
CC(=O)NCC=O	19780402	KCRRYOSHXIMXSZ-UHFFFAOYSA-N	101.105	-0.679	30	40	ABEB	
N#Cc1cc(C(N)=O)c[nH]1	95347504	DBVKHMOMATWFSQ-UHFFFAOYSA-N	135.126	-0.015	30	40	ABEB	in-vitro
N#C/C(=N\O)C(=N)NO	4557733	USSJTOBUSKIOLC-QHHAFSJGSA-N	128.091	-0.704	30	40	ABEB	
CS(=O)(=O)OC[C@H]1CO1	6019504	NCGARFWFKHNMJK-SCSAIBSYSA-N	152.171	-0.639	30	40	ABEB	
N#Cc1cc(N)ncn1	88189765	XEZTUEAUBMEYBJ-UHFFFAOYSA-N	120.115	-0.070	30	40	ABEB	in-vitro
CCOC(=O)C1=C(NC)OCC1=O	1617396	OBJKEMDDRWVOOY-UHFFFAOYSA-N	185.179	-0.420	30	40	ABEB	
CC(C)C/N=C(/N)NC(=N)N	1725928	MEJDQAVLXWMLHL-UHFFFAOYSA-N	157.221	-0.560	30	40	ABEB	in-vitro
C[C@@H](CC(N)=O)C(C#N)(C#N)C(N)=O	1747107	IKIWPVAAQBTTHJ-YFKPBYRVSA-N	194.194	-0.983	30	40	ABEB	
CC(C)(O)[C@H]1CCOS1(=O)=O	5452563	FYYMTXSJMJTFSM-RXMQYKEDSA-N	180.225	-0.124	30	40	ABEB	
N#CCN1CCOC1	95471947	ZUUVEMFGDAKNTO-UHFFFAOYSA-N	112.132	-0.200	30	40	ABEB	
O=NN1CCN/C1=N\[N+](=O)[O-]	31439260	URLUXESKZAUYLB-UHFFFAOYSA-N	159.105	-0.879	30	40	ABEB	
CC(=O)OCC#CCN1CCOCC1	31771852	PIMSOWLRDPKDCJ-UHFFFAOYSA-N	197.234	-0.115	30	40	ABEB	
COCC(=O)ON1C(=O)CCC1=O	103641336	KDVRYSGGAUUSIE-UHFFFAOYSA-N	187.151	-0.760	30	40	ABEB	
CN1CC[C@H]2O[C@@H]2/C1=N/C#N	104216155	XGVWDEGZGPWUGQ-BQYHWIFMSA-N	151.169	-0.031	30	40	ABEB	
N#CCCN[C@@H](CC(=O)O)C(=O)O	1733664	ZXILGGRQFZQBAP-YFKPBYRVSA-N	186.167	-0.582	30	40	ABEB	
N#CCCNCCCO	19736846	YTMXVUVIZPTHBO-UHFFFAOYSA-N	128.175	-0.128	30	40	ABEB	in-vitro
C/C=N/N[C@@H]1CCS(=O)(=O)C1	12175087	WOASYPOHAPHGTO-XUDNXDRUSA-N	176.241	-0.231	30	40	ABEB	
O=CN1CCN(C[C@@H]2CO2)CC1	36047653	OTDYIHDCKPWTDO-MRVPVSSYSA-N	170.212	-0.841	30	40	ABEB	
N#CCn1nccn1	59802257	KJBVJICJPIWZMW-UHFFFAOYSA-N	108.104	-0.198	30	40	ABEB	
N=C(N/N=C/c1ccc[nH]1)N[N+](=O)[O-]	408977168	HPHNZKLDYFFGRT-RUDMXATFSA-N	196.170	-0.346	30	40	ABEB	
C[C@H]1[C@]2(C#N)C(=O)N=C(N)[C@]12C#N	15023577	XWOPFTBMDBZBGZ-BTZDVCGTSA-N	174.163	-0.447	30	40	ABEB	
N#CC1(C(N)=O)CC1	34246767	RPTIMANCJIMDLS-UHFFFAOYSA-N	110.116	-0.225	30	40	ABEB	
C=CCN[C@H]1CCN(C)C1=O	70582719	XQOLQRIRFPZWQM-ZETCQYMHSA-N	154.213	-0.007	30	40	ABEB	
N#Cc1nc[nH]c1C(=O)O	36436748	QGERPIOAEFLQSN-UHFFFAOYSA-N	137.098	-0.020	30	40	ABEB	
N#C/C(=N\O)C(N)=S	97100465	FBVPWNIBLBCCBC-QHHAFSJGSA-N	129.144	-0.374	30	40	ABEB	
C=CC/N=C(\N)N/C(N)=N/CC=C	223070410	YVTMBYZNIUTOFT-UHFFFAOYSA-N	181.243	-0.423	30	40	ABEB	
Cc1nc(C/C(N)=N/O)no1	20285747	MFSSENJFFKZDGE-UHFFFAOYSA-N	156.145	-0.333	30	40	ABEB	
N#CCCn1cc(C(N)=O)cn1	78210776	SWSWARKJPJOEGV-UHFFFAOYSA-N	164.168	-0.104	30	40	ABEB	in-vitro
N#C[C@@H]1CC[C@H](N)NC1	2060989877	FUDJBMNHHVCIEY-NTSWFWBYSA-N	125.175	-0.206	30	40	ABEB	
C=C(Br)CNC(=O)CN	96528143	FRQFQCZEPKHRIP-UHFFFAOYSA-N	193.044	-0.030	30	40	ABEB	
N#Cc1cnn(C/C=C\C(N)=O)c1	362477975	AOCCNYZOLVESTL-UPHRSURJSA-N	176.179	-0.204	30	40	ABEB	
C=CCNC(=O)[C@H](C)O	1712680	JQDYNPXBPRMQQJ-YFKPBYRVSA-N	129.159	-0.331	30	40	ABEB	in-vitro
CC(=O)/C(CN(C)C)=N/O	13957022	ZCDDZFXNXKTHTN-VOTSOKGWSA-N	144.174	-0.033	30	40	ABEB	
N#Cc1c(C(=O)O)cc[nH]c1=O	82404435	HHPYRVORPCLGQG-UHFFFAOYSA-N	164.120	-0.055	30	40	ABEB	
C#C[C@H](N)[C@H]1CCOC1	83947752	SUUCMNLDMJTMRS-BQBZGAKWSA-N	125.171	-0.017	30	40	ABEB	in-vitro
CS(=O)(=O)C[C@H]1C[C@]1(C#N)CO	96525568	BKKZYSCHPMOJJJ-RQJHMYQMSA-N	189.236	-0.447	30	40	ABEB	
O=CC(C=O)c1ccnnc1	100714890	MTAFVOZRXUDJED-UHFFFAOYSA-N	150.137	-0.042	30	40	ABEB	
CS(=O)(=O)[C@@H]1C[C@@]1(C#N)C=O	217954789	RQEBEYHIFYYCMQ-PHDIDXHHSA-N	173.193	-0.488	30	40	ABEB	
CC(C=O)(CO)CO	5447567	CBIFNLUPCWCNQT-UHFFFAOYSA-N	118.132	-0.824	30	40	ABEB	
N#CCc1n[nH]c(N)c1/C(N)=N/O	14920253	WHLZEVXIZGIWCX-UHFFFAOYSA-N	180.171	-0.848	30	40	ABEB	
C#CCOCCCS(=O)(=O)O	3070082	KQROVKLMOYXWFM-UHFFFAOYSA-N	178.209	-0.086	30	40	ABEB	
C=C[C@@H]1C[C@@]1(N)C(=O)O	13525911	GALLMPFNVWUCGD-XINAWCOVSA-N	127.143	-0.026	30	40	ABEB	
O=C1CC/C(=N\O)C(=O)/C1=N\O	17300125	LPVPNKSZKXPBFX-BYAHITDHSA-N	170.124	-0.421	30	40	ABEB	
N#CC1(C#N)C[C@@]1(C#N)C(N)=O	15080278	UUQTVALIVPDXHM-SSDOTTSWSA-N	160.136	-0.581	30	40	ABEB	
CS(=O)(=O)CCS	16696719	AEZDLVGHZRXUPS-UHFFFAOYSA-N	140.229	-0.039	30	40	ABEB	in-vitro
N#CCN1CC[C@H](CN)C1	50249023	YJGPXQPUYAAKRH-SSDOTTSWSA-N	139.202	-0.209	30	40	ABEB	
CS(=O)(=O)[C@@H]1CC1(C#N)C#N	217954436	NGWIUEOSKCMJQI-RXMQYKEDSA-N	170.193	-0.163	30	40	ABEB	
N#CCCC(=O)c1nc(N)nc(N)n1	1763380	RSDHARZCOVRNJF-UHFFFAOYSA-N	192.182	-0.478	30	40	ABEB	
O=C[C@@H]1CCC(=O)N1	5133419	XBGYMVTXOUKXLG-BYPYZUCNSA-N	113.116	-0.536	30	40	ABEB	in-vivo
CN1N=C[C@@H](C#N)[C@H]1N	36378029	BLZSMRKXRMTOGL-UHNVWZDZSA-N	124.147	-0.658	30	40	ABEB	
CCOCCN[C@@H](CS)C(=O)O	205088737	FINPJZGDBWDIOW-LURJTMIESA-N	193.268	-0.005	30	40	ABEB	
C=CCn1cnc2[nH]c(N)nc(=O)c21	5114106	JLXNWMULWUSNNZ-UHFFFAOYSA-N	191.194	-0.112	30	40	ABEB	
N#C[C@]12C[C@@]1(C#N)C(N)=NC2=O	6668776	FJCRDVCMVAGZEN-RQJHMYQMSA-N	160.136	-0.693	30	40	ABEB	
C=C1C[C@@H](C(=O)O)[C@H]1N	27438563	IYYLUKWKYZATMM-UHNVWZDZSA-N	127.143	-0.026	30	40	ABEB	
C#CCNC(=O)c1ccnn1C	42011814	SZZUDOKRAJTFDC-UHFFFAOYSA-N	163.180	-0.217	30	40	ABEB	
CN1C[C@@H]2O[C@H]2[C@@H]2[C@@H]1N2C#N	104215502	ADEWDUWYLQJINZ-SGWCYDTESA-N	151.169	-0.809	30	40	ABEB	
C=CC[C@H]1C(=O)N=C(N)N=C1O	8729794	KGCJTCOXGKHYGO-UHFFFAOYSA-N	167.168	-0.010	30	40	ABEB	
CN(C)C(=O)[C@@H]1CCCN1C[C@H]1CO1	252486956	PPTYKBQNJFRSPC-IUCAKERBSA-N	198.266	-0.062	30	40	ABEB	
OC[C@H]1C[C@H]2O[C@H]1[C@H]1O[C@H]21	103881246	OKTMPAIXVWGVLT-NYMZXIIRSA-N	142.154	-0.467	30	40	ABEB	
CC(C)[C@@H]1COC[C@](C#N)(CO)N1	307512007	CKFBBXCLEOLHMF-IUCAKERBSA-N	184.239	-0.115	30	40	ABEB	
CC(C)(O)C=O	5439928	HNVAGBIANFAIIL-UHFFFAOYSA-N	88.106	-0.044	30	40	ABEB	in-vitro
CCOc1nc(N)nc(N)c1C#N	19926499	KOWXHQOXPJJMOM-UHFFFAOYSA-N	179.183	-0.089	30	40	ABEB	
C#CC[C@H](O)CN	84991355	ZVZGGDQXPNJDCH-YFKPBYRVSA-N	99.133	-0.671	30	40	ABEB	in-vitro
CC(=N/N)/C(C)=N/N	100467200	KOOQXRKDBKHOEL-KYPMKJFLSA-N	114.152	-0.344	30	40	ABEB	
N=C(N)N/C(N)=N\c1cccc(O)c1	3075802	MPTSPQBMSHVJEB-UHFFFAOYSA-N	193.210	-0.179	30	40	ABEB	
CC[C@H](C)[C@H](N)C(=O)NO	8076527	GMKATDLSKRGLMZ-WHFBIAKZSA-N	146.190	-0.135	30	40	ABEB	
N#CCn1ccc(=O)[nH]c1=O	26515441	ASAMHTVOONHKPT-UHFFFAOYSA-N	151.125	-0.940	30	40	ABEB	
N/C(=N/O)c1nonc1Cl	5749057	LJDGNVOBLBDYQX-UHFFFAOYSA-N	162.536	-0.183	30	40	ABEB	
N#CCN1CCS(=O)(=O)CC1	21983477	FLRRCAMUHVYCFU-UHFFFAOYSA-N	174.225	-0.760	30	40	ABEB	in-vitro
N#C[C@H]1CO1	2037748	RSHIVZARDAPEDE-VKHMYHEASA-N	69.063	-0.091	30	40	ABEB	in-vitro
CCS(=O)(=O)C[C@H]1C[C@@]1(N)C#N	96525659	MQYNDVBFMGXNHS-RNFRBKRXSA-N	188.252	-0.338	30	40	ABEB	
CN1CCC(=O)[C@@H](C=O)C1	146103694	JDYGMNLTCNHQRH-ZCFIWIBFSA-N	141.170	-0.294	30	40	ABEB	
CO[C@H]1O[C@@H](OC)[C@@H](O)[C@H]1C#N	252516173	QLHMNQHIGWCKCH-JRTVQGFMSA-N	173.168	-0.538	30	40	ABEB	
CC#CS(=O)(=O)O	5158098	FYHLDUXIKXBAAT-UHFFFAOYSA-N	120.129	-0.145	30	40	ABEB	
C/N=C(\NC)NCc1ccnn1C	65540427	FMLSQZBCSRJION-UHFFFAOYSA-N	181.243	-0.285	30	40	ABEB	
O=C1NN=C[C@H]1/C=N/O	100922965	RLXHXUDAFOAABE-IXVSRTFBSA-N	127.103	-0.822	30	40	ABEB	
N#C[C@@H]1CN[C@@H](C(=O)O)C1	2385613	ZMDXRGOZLRLRQN-RFZPGFLSSA-N	140.142	-0.427	30	40	ABEB	
C/C(=N/NC(=N)N)c1c[nH]nc1C	5479436	ZUCUGLJWCLRUAB-XGICHPGQSA-N	180.215	-0.075	30	40	ABEB	
C[C@@H](C#N)N1CCNCC1	19935106	FJCXXLZGBXLQNN-ZETCQYMHSA-N	139.202	-0.196	30	40	ABEB	
NC(N)=NCC[C@H]1CCCCN1	231551931	QWLDTWUAJQSUBN-SSDOTTSWSA-N	170.260	-0.208	30	40	ABEB	
O=C(O)/C(Cc1cn[nH]n1)=N/O	4879418	PMFKQZGFOMVNMB-XBXARRHUSA-N	170.128	-0.738	30	40	ABEB	in-vitro
C[C@@]12O[C@]1(C)[C@@H]1C(=O)OC[C@H]1C2=O	5493062	RFDCJNGGZLEIHA-XNVXBWHWSA-N	182.175	-0.094	30	40	ABEB	
C1COB([C@@H]2CCOC2)OCCN1	169876365	MRXQCXCVLUDHED-MRVPVSSYSA-N	185.032	-0.099	30	40	ABEB	
NC1=[N+]([O-])CC(=O)Nc2sccc21	2026937	ORIZYNTWIFWNSS-UHFFFAOYSA-N	197.219	-0.084	30	40	ABEB	
C/C=N\NC(=N)N	4758818	RZBSYVZCDZQFDT-KXFIGUGUSA-N	100.125	-0.525	30	40	ABEB	
CNC(=S)N/N=C(/C)C(=O)O	5412003	CWAVTTZFFUNOFI-CLTKARDFSA-N	175.213	-0.459	30	40	ABEB	
N#CCC(=O)Nn1cnnc1	6343129	BRCOGRHCTAWQRY-UHFFFAOYSA-N	151.129	-0.738	30	40	ABEB	
COC(=O)[C@H]1C(=O)C=CN(C)C1=O	575629267	OCLPHXPAGSNPQU-LURJTMIESA-N	183.163	-0.670	30	40	ABEB	
N/N=C(\CCC(=O)O)C(=O)O	16136285	UBQPWSLEQQUDGG-XVNBXDOJSA-N	160.129	-0.750	30	40	ABEB	
COC(=O)/C=C/C(=N\O)C(=O)OC	16189568	QWAKOAJLIGKICS-SALQQRKASA-N	187.151	-0.281	30	40	ABEB	
C1O[C@H]1CN1CCN(C[C@H]2CO2)CC1	22581147	XNWUTCRFGMBUOP-UWVGGRQHSA-N	198.266	-0.598	30	40	ABEB	
CC12CN3CCN(CC(C3)/C1=N\N)C2	22939562	CUXOIQPMQSZQQV-FMIVXFBMSA-N	194.282	-0.432	30	40	ABEB	
Cc1c(C[C@H](C#N)C(N)=O)cnn1C	44920549	GFVRUCGTCQOERU-SSDOTTSWSA-N	192.222	-0.104	30	40	ABEB	
CCS(=O)(=O)[C@@H]1C[C@]1(C#N)C=O	217963927	ATKVRYGRXCSHTK-RQJHMYQMSA-N	187.220	-0.098	30	40	ABEB	
CCOC(=O)[C@@H](C)OS(C)(=O)=O	2539303	LONGCUIECIAYIP-RXMQYKEDSA-N	196.224	-0.086	30	40	ABEB	
C[n+]1cccc(CC(=O)NO)c1	4362865	PUNHIZJTJXILAC-UHFFFAOYSA-O	167.188	-0.441	30	40	ABEB	
O=CCn1cc([N+](=O)[O-])cn1	2537471	BOLNBCATWDLDFD-UHFFFAOYSA-N	155.113	-0.010	30	40	ABEB	
Cc1cc(O)n(N)c(=O)c1C#N	39643041	OUAXESVQISPVRL-UHFFFAOYSA-N	165.152	-0.552	30	40	ABEB	
CC(=O)CC(=O)NCC#N	1653071	KAHLAAFLYJDGFP-UHFFFAOYSA-N	140.142	-0.395	30	40	ABEB	
O=C(/C=N/O)NCCCn1ccnc1	2201395	LWMFQSCWZHDRNC-IZZDOVSWSA-N	196.210	-0.151	30	40	ABEB	
O=C(/C=C(\Cl)C(=O)NO)NO	5008954	XOZVOYGMLCVCGN-UPHRSURJSA-N	180.547	-0.880	30	40	ABEB	
C#CCN1CCCNCC1	19504917	PIXBBFRQUKVNLN-UHFFFAOYSA-N	138.214	-0.085	30	40	ABEB	in-vitro
C#CCNC(=O)[C@H]1CCCCN1	19431154	ITGHXMUEDLNCKB-MRVPVSSYSA-N	166.224	-0.122	30	40	ABEB	
CNC1(C#N)CCNCC1	40695123	KNYJNBBSYXERPX-UHFFFAOYSA-N	139.202	-0.148	30	40	ABEB	in-vitro
Cn1cc(/C=N/O)[n+](C)c1	100242825	OIKHAEWMZYEHPP-XVNBXDOJSA-O	140.166	-0.342	30	40	ABEB	
C[C@H](C#N)N1CCNCC1	19935108	FJCXXLZGBXLQNN-SSDOTTSWSA-N	139.202	-0.196	30	40	ABEB	
C/N=C(\NC)NCC(=O)N1CCCC1	58111970	OHKMOHRVXWBJPU-UHFFFAOYSA-N	198.270	-0.596	30	40	ABEB	
Cn1nnnc1SC[C@H]1CO1	5748927	LMFHEKZSHXPIQO-SCSAIBSYSA-N	172.213	-0.299	30	40	ABEB	
C#C[C@@]1(O)C=C[C@H]2CO[C@@H]1O2	14988152	ARZBZJFJOOUETL-XLPZGREQSA-N	152.149	-0.338	30	40	ABEB	
C=CCC(=O)N1CCNCC1	54399303	JWKJXVIOPICSIY-UHFFFAOYSA-N	154.213	-0.006	30	40	ABEB	
CC(/C=N\N)=N\N	104056426	JCTZSFOYDBIPRW-MFDSWNTHSA-N	100.125	-0.735	30	40	ABEB	
C[C@@H](C#N)NC(=O)N[C@@H](C)C(N)=O	1587784	ZOPFEBXTOAWHCN-WHFBIAKZSA-N	184.199	-0.929	30	40	ABEB	
N=C(N)N/C(N)=N\c1ccc(O)cc1	1714300	FFYTTYZHIOPZGZ-UHFFFAOYSA-N	193.210	-0.179	30	40	ABEB	
C/C(=N/O)C(=O)O	901292	MVGBKLTYYAYYGY-RQOWECAXSA-N	103.077	-0.079	30	40	ABEB	in-vitro
CCOC(=O)/C(=N\O)C(=O)OC	13999129	JJTRUKGCEAQQIM-DAXSKMNVSA-N	175.140	-0.447	30	40	ABEB	
N#CCN1CC[C@H](O)C1	39077478	ZJKMVVGNSMLLAV-LURJTMIESA-N	126.159	-0.423	30	40	ABEB	
C=NNC(N)=S	4726442	WRMIJRQJYVDWRZ-UHFFFAOYSA-N	103.150	-0.565	30	40	ABEB	
N#CCN1CCNCC1	22405373	XHOHVIKZCDXJNK-UHFFFAOYSA-N	125.175	-0.585	30	40	ABEB	
CCS(=O)(=O)[C@H]1C[C@@]1(C#N)C=O	217964177	ATKVRYGRXCSHTK-NKWVEPMBSA-N	187.220	-0.098	30	40	ABEB	
C[N+](C)(C)CCCNC(=O)/C=N\O	1831767	RBFXDVBYKLUIIF-UHFFFAOYSA-O	188.251	-0.341	30	40	ABEB	
O=C1C=C2C[C@@H](C(=O)O)NC2=CC1=O	30724207	VJNCICVKUHKIIV-LURJTMIESA-N	193.158	-0.605	30	40	ABEB	endogenous,in-man
O=C(O)C[n+]1nc(O)n2ccccc21	2026586	KDZXKLNFYCKNBI-UHFFFAOYSA-O	194.170	-0.588	30	40	ABEB	
N#Cc1cnc(N)c(C#N)n1	8698500	SVUGJCIZAIHMMN-UHFFFAOYSA-N	145.125	-0.198	30	40	ABEB	
C#C[C@]1(O)C=C[C@H]2CO[C@@H]1O2	14988149	ARZBZJFJOOUETL-RNJXMRFFSA-N	152.149	-0.338	30	40	ABEB	
CN1CCN(C[C@H]2CO2)CC1	22214410	HUPJJZNDTARPJL-QMMMGPOBSA-N	156.229	-0.367	30	40	ABEB	in-vitro
C#CCNC(=O)[C@@H](C)N1CCNCC1	26516585	YXMDUGUKTNNVFQ-SECBINFHSA-N	195.266	-0.971	30	40	ABEB	in-vitro
Cc1nc(/C=N/O)n[nH]1	2299920591	JOAOSKBFIXAJLK-GORDUTHDSA-N	126.119	-0.079	30	40	ABEB	
O=C[C@@H]1CC[C@H](C=O)O1	34027304	HAOYDCSWMDWMGF-OLQVQODUSA-N	128.127	-0.068	30	40	ABEB	
O=C(O)[C@@H](O)CS	968221	OLQOVQTWRIJPRE-REOHCLBHSA-N	122.145	-0.638	30	40	ABEB	endogenous,in-man
CN(C)CCNC(=O)/C=N/O	5024538	AMGKZZYRXXCAIQ-VMPITWQZSA-N	159.189	-0.876	30	40	ABEB	
NCCCC(=O)NO	5112906	IMJNPWBZRROYKS-UHFFFAOYSA-N	118.136	-0.769	30	40	ABEB	
N#Cc1cn2c(nc1=O)OCC2	168255	KYIHRAMFHZATSZ-UHFFFAOYSA-N	163.136	-0.493	30	40	ABEB	
CCS(=O)(=O)[C@@H]1C[C@@]1(N)C#N	217965345	LXEGOUFCCNUGAN-PHDIDXHHSA-N	174.225	-0.586	30	40	ABEB	
C#CCS(=O)(=O)c1nc[nH]n1	9142801	NXZUDHXXQPBSOY-UHFFFAOYSA-N	171.181	-0.788	30	40	ABEB	
Cc1[nH]c2ncnn2c(=O)c1CC#N	10157055	DTDOXFSAKXPTJC-UHFFFAOYSA-N	189.178	-0.208	30	40	ABEB	
O=C(O)[C@@H]1CC(=O)N(O)C1	104705291	GQLQFYRRHGNPLR-GSVOUGTGSA-N	145.114	-0.691	30	40	ABEB	
CCC1[C@H](C#N)C(=O)NC(=O)[C@H]1C#N	1573157	PYWMNMCKOAZDFS-BQBZGAKWSA-N	191.190	-0.051	30	40	ABEB	
CS(=O)(=O)[C@@H]1C[C@]1(N)C#N	217956116	OEHOCUGZYIXIRG-UHNVWZDZSA-N	160.198	-0.976	30	40	ABEB	
O=C(O)[C@@H]1C[N+]12C=CC=CC2=O	1702312	GOZNZGZTDJPKPG-AADKRJSRSA-O	166.156	-0.120	30	40	ABEB	
Cc1[nH]nc(/C(N)=N/O)c1[N+](=O)[O-]	6160733	LXYROKPOQVVRFK-UHFFFAOYSA-N	185.143	-0.279	30	40	ABEB	
COC(C/C(N)=N/O)OC	8205860	ZQRTXHSHQACUDW-UHFFFAOYSA-N	148.162	-0.258	30	40	ABEB	
C#CCNC(=O)CN1CCCNCC1	19435614	ORVDIYFYEXKZJA-UHFFFAOYSA-N	195.266	-0.969	30	40	ABEB	in-vitro
C/C(N)=N/P(=O)(O)O	17126739	LOVXOOVMFJNSKD-UHFFFAOYSA-N	138.063	-0.544	30	40	ABEB	
CO[C@H]1O[C@@H](OC)[C@@H](C#N)[C@@H]1O	217702339	QLHMNQHIGWCKCH-YTLHQDLWSA-N	173.168	-0.538	30	40	ABEB	
N#CCCOCCOCCO	5178824	SMPHEDZQJBZERC-UHFFFAOYSA-N	159.185	-0.074	30	40	ABEB	
N#CCP(=O)(O)O	38391867	SAFQZYRQIXIKDC-UHFFFAOYSA-N	121.032	-0.312	30	40	ABEB	
CC(=O)N(C)O	1482803	BJPJMTMWIVUMAK-UHFFFAOYSA-N	89.094	-0.146	30	40	ABEB	
CN(C)N/C=N\S(C)(=O)=O	17121623	SJTQTWZNOKEMKQ-UHFFFAOYSA-N	165.218	-0.960	30	40	ABEB	
N#C[C@@H]1CN[C@H](C(=O)O)C1	40448643	ZMDXRGOZLRLRQN-UHNVWZDZSA-N	140.142	-0.427	30	40	ABEB	
C[C@@H](CC#N)NC(=O)[C@@H]1CCC(N)=N1	3599595	ADDCKPOXZPAILS-BQBZGAKWSA-N	194.238	-0.076	30	40	ABEB	
C[C@H]1OC(=O)/C(=C/N(C)C)C1=O	6487723	IGLMBQZKHYREAW-YWSOBTQUSA-N	169.180	-0.054	30	40	ABEB	
C/C(=N\NC(N)=S)c1nonc1C	33745076	QCWGEDAGIXGFRG-FPYGCLRLSA-N	199.239	-0.065	30	40	ABEB	
Cc1cc(C(N)=O)c(C#N)c(=O)[nH]1	8628006	IFFGCBWRVDWTNU-UHFFFAOYSA-N	177.163	-0.346	30	40	ABEB	in-vitro
C#CCNC(=O)c1cnccn1	32678802	LSYQPTSAKVQJIX-UHFFFAOYSA-N	161.164	-0.160	30	40	ABEB	
C=C1C[C@@H]1[C@@H](N)C(=O)O	6361663	MPIZVHPMGFWKMJ-CRCLSJGQSA-N	127.143	-0.026	30	40	ABEB	in-vitro
CC1=C(O)C(=O)[C@@H]2O[C@H]2C1=O	100108626	ATFNSNUJZOYXFC-BQBZGAKWSA-N	154.121	-0.262	30	40	ABEB	
CN(C)/C(N)=N/C#N	5446329	TUYAIZHPVZJKIN-UHFFFAOYSA-N	112.136	-0.656	30	40	ABEB	
O=C(NO)c1cccc(C(=O)NO)c1	9871827	OGCHBHAGINIXOG-UHFFFAOYSA-N	196.162	-0.075	30	40	ABEB	
N#CCCn1nc(O)ccc1=O	2164660	DFBSPCFOHXHVIB-UHFFFAOYSA-N	165.152	-0.137	30	40	ABEB	
CS(=O)(=O)[C@@H](C#N)C=O	87196380	OVIXWBVCYHPNMI-BYPYZUCNSA-N	147.155	-0.878	30	40	ABEB	
O/N=C/c1cnc(O)nc1O	104085207	VBGVWIZIDMFPKA-FARCUNLSSA-N	155.113	-0.304	30	40	ABEB	
CS(=O)(=O)[C@H]1C[C@@H]1C#N	217752448	ZMIIPDBEJDEVFS-UHNVWZDZSA-N	145.183	-0.057	30	40	ABEB	
C[N+](C)(C)CC(N)=O	1788405	HBKZNPWQDQRMOV-UHFFFAOYSA-O	117.172	-0.822	30	40	ABEB	
Cc1cc[n+](CC(=O)O)c(N)c1	3183658	UUNHVIWPUCQRMV-UHFFFAOYSA-O	167.188	-0.051	30	40	ABEB	
C=CC/N=C(/N)NCCO	58159542	VQEGKZKJFXLBCJ-UHFFFAOYSA-N	143.190	-0.931	30	40	ABEB	
O=C(CC[C@H]1CCC(=O)ON1)NO	5395389	GAWDCRUCOUYVGK-YFKPBYRVSA-N	188.183	-0.518	30	40	ABEB	
CC1(C)OC(=O)C(C=O)C(=O)O1	38292656	ZWKXHDRBTGHHLS-UHFFFAOYSA-N	172.136	-0.362	30	40	ABEB	
C[C@H](C#N)NC(N)=O	40360920	YLYPNSSIEICLKZ-GSVOUGTGSA-N	113.120	-0.433	30	40	ABEB	in-vitro
C#CCC1(O)CNC1	84351712	VXBXLUISCYILLJ-UHFFFAOYSA-N	111.144	-0.656	30	40	ABEB	
O=C1CC/C(=N/O)C(=O)/C1=N/O	104353363	LPVPNKSZKXPBFX-KJQZNICHSA-N	170.124	-0.421	30	40	ABEB	
COC(=O)c1c[nH]c(=O)c(C#N)c1N	4002935	CMTKEUJDHNLTPE-UHFFFAOYSA-N	193.162	-0.385	30	40	ABEB	
C[C@H](N)C(=O)N1CCC[C@H]1C#N	13529575	WOTYLOGRWSPPGZ-BQBZGAKWSA-N	167.212	-0.152	30	40	ABEB	
N[C@H](CO)CCS	79670395	KNABOLGHZZTZHU-BYPYZUCNSA-N	121.205	-0.374	30	40	ABEB	
Cn1c(CC#N)cc(=O)n(C)c1=O	107284094	FJFOEFSOZUXEHT-UHFFFAOYSA-N	179.179	-0.850	30	40	ABEB	
NC(=O)c1ccc[n+](CC(=O)O)c1	1718074	AAQPYIGXWWSDFA-UHFFFAOYSA-O	181.171	-0.842	30	40	ABEB	
C=C1C[C@H](N)[C@H]1C(=O)O	199747595	SGMZRDANDOGMOK-WHFBIAKZSA-N	127.143	-0.026	30	40	ABEB	
C=C1C[C@H]1[C@@H](N)C(=O)O	6361667	MPIZVHPMGFWKMJ-RFZPGFLSSA-N	127.143	-0.026	30	40	ABEB	biogenic,in-vitro
Cn1nnc([C@H]2CO2)n1	16382718	LGLIXIFJQCWOJD-GSVOUGTGSA-N	126.119	-0.719	30	40	ABEB	
N#Cc1nccnc1N1CC[C@H](O)C1	61707568	CONRAFAGRKKPOY-ZETCQYMHSA-N	190.206	-0.081	30	40	ABEB	
C[C@H](N)C/C(N)=N/O	70559701	DEHWGLHBJIDNSE-VKHMYHEASA-N	117.152	-0.530	30	40	ABEB	
CCS(=O)(=O)[C@H]1C[C@]1(C#N)C=O	217964010	ATKVRYGRXCSHTK-BQBZGAKWSA-N	187.220	-0.098	30	40	ABEB	
CO[C@H]1O[C@@H](OC)[C@H](O)[C@H]1C#N	252516174	QLHMNQHIGWCKCH-MVIOUDGNSA-N	173.168	-0.538	30	40	ABEB	
COCOS(C)(=O)=O	1605903	PBBMSAIQHFNRCR-UHFFFAOYSA-N	140.160	-0.434	30	40	ABEB	
O=[S@@]1OC[C@H](F)O1	90558734	KFJPWGWEQDFGDD-STMKRLAJSA-N	126.108	-0.093	30	40	ABEB	
CC#CCn1ccn(C)c(=O)c1=O	1775970471	CJZFMPUPCVDZBJ-UHFFFAOYSA-N	178.191	-0.430	30	40	ABEB	
NC(N)=C1C(=O)CCCC1=O	15424423	UKCLNIRXZGOLCE-UHFFFAOYSA-N	154.169	-0.563	30	40	ABEB	
Cc1ccc[n+](C([N+](=O)[O-])=[N+]([O-])O)c1	19331218	QJURXJDTEQGQRQ-UHFFFAOYSA-N	198.158	-0.337	30	40	ABEB	
NCC/C(N)=N/O	34744994	NEIKBNYERRGVTR-UHFFFAOYSA-N	103.125	-0.918	30	40	ABEB	
C#CCN1CCS(=O)CC1	49692334	MNPCPRODRLJMKO-UHFFFAOYSA-N	157.238	-0.316	30	40	ABEB	in-vitro
CS(=O)(=O)[C@@H]1C[C@@H]1C#N	217752346	ZMIIPDBEJDEVFS-RFZPGFLSSA-N	145.183	-0.057	30	40	ABEB	
[O-][n+]1ccn(O)c1/C=N\O	100243022	GIYNRPHNOZABMN-HYXAFXHYSA-N	143.102	-0.833	30	40	ABEB	
CC(C)[C@H]1COC[C@](C#N)(CO)N1	307512004	CKFBBXCLEOLHMF-BDAKNGLRSA-N	184.239	-0.115	30	40	ABEB	
O=C1C2=C(OCO2)C(=O)C2=C1OCO2	1612093	KEJCKISRZQUQJL-UHFFFAOYSA-N	196.114	-0.430	30	40	ABEB	
O=CCOCCO	5113639	DSGGHBUAHUMMHN-UHFFFAOYSA-N	104.105	-0.806	30	40	ABEB	in-vitro
CC(=O)OC[C@H](OC(C)=O)[C@H]1CO1	65748315	YUGYUZXUQORZAP-SFYZADRCSA-N	188.179	-0.120	30	40	ABEB	in-vitro
C=C(C)CNC(=S)NN	3269650	BGRDCVGTRATYHQ-UHFFFAOYSA-N	145.231	-0.100	30	40	ABEB	
N#Cc1c(C/C(N)=N/O)n[nH]c1N	6292566	UMZZWELIOIMZLL-UHFFFAOYSA-N	180.171	-0.848	30	40	ABEB	
Cc1nnc(Cn2cnc(C#N)n2)o1	60060134	VILTZSVGPCWPMK-UHFFFAOYSA-N	190.166	-0.111	30	40	ABEB	
N#CCS(=O)(=O)NC1CC1	44509334	FQCUUKUCRYNZBT-UHFFFAOYSA-N	160.198	-0.408	30	40	ABEB	in-vitro
N#Cc1cnn(C/C=C/C(N)=O)c1	96528701	AOCCNYZOLVESTL-OWOJBTEDSA-N	176.179	-0.204	30	40	ABEB	
CC[C@@H](N)C/C(N)=N\O	70603418	DNQNQCLRWRMPES-SCSAIBSYSA-N	131.179	-0.140	30	40	ABEB	
CCC(=O)[C@H](C#N)S(C)(=O)=O	87196378	GCPVOPMTMZRYJV-LURJTMIESA-N	175.209	-0.098	30	40	ABEB	
CO/N=C1\CNC[C@H]1CN	1420565	YZBFISOEIGOFAF-YIRYLMMWSA-N	143.190	-0.833	30	40	ABEB	in-vitro
C[N+](C)(CCO)CC(=O)O	4217225	GENAXZSZPRLQRB-UHFFFAOYSA-O	148.182	-0.860	30	40	ABEB	in-man
NC(N)=N/N=C/c1ccco1	31648473	QIGGLAVEVCQBGA-RUDMXATFSA-N	152.157	-0.113	30	40	ABEB	
CC(=O)C(C=O)C(C)=O	106522616	GJSXKXYAFKZUQY-UHFFFAOYSA-N	128.127	-0.021	30	40	ABEB	
CN(C)C1COS(=O)OC1	4887652	DNFRCUAZYNBDFB-UHFFFAOYSA-N	165.214	-0.458	30	40	ABEB	
Cn1cc[n+](C/C=N/O)c1	28296824	RDXVRPKVMAYZFZ-FARCUNLSSA-O	140.166	-0.227	30	40	ABEB	
C#CCn1cc(CC(=O)O)nn1	96527945	BFUHSHDUSNWOHC-UHFFFAOYSA-N	165.152	-0.462	30	40	ABEB	
C[C@@H](C#N)C[C@H](N)C(=O)O	13355529	SEZZPFFVJITYEI-UHNVWZDZSA-N	142.158	-0.052	30	40	ABEB	
C#C[C@H](C)OS(C)(=O)=O	33914540	ZXTGFMXFEMKHHX-YFKPBYRVSA-N	148.183	-0.016	30	40	ABEB	in-vitro
N#Cc1ccc(C(N)=O)c(C(N)=O)c1	1578002	UIPRPGDYAFNCBR-UHFFFAOYSA-N	189.174	-0.244	30	40	ABEB	
N#CCCN[N+](=O)[O-]	1723279	BUFUGXVDLHMFEZ-UHFFFAOYSA-N	115.092	-0.319	30	40	ABEB	
COC[C@]1(C#N)C[C@H]1S(C)(=O)=O	217956457	YFWFGVRWSVNYLA-RNFRBKRXSA-N	189.236	-0.040	30	40	ABEB	
CCOC(=O)[C@H](C#N)C(N)=O	14608639	BPBVVBITKHLJQM-SCSAIBSYSA-N	156.141	-0.825	30	40	ABEB	in-vitro
N#CCCN(CC(=O)O)N=O	19909182	YVKUQESTTXLFKQ-UHFFFAOYSA-N	157.129	-0.032	30	40	ABEB	
CCOC(=O)Cn1cc(C#N)nn1	91294482	LUOFZRBNQXEGJH-UHFFFAOYSA-N	180.167	-0.287	30	40	ABEB	
CCN1CC[C@@H](C#N)C(=O)C1=O	217784786	KEGBUKWOLVMREJ-LURJTMIESA-N	166.180	-0.053	30	40	ABEB	
[N-]=[N+]=N[C@@H](CC=O)[C@H](O)CO	96031250	CCRXJMDIIXJVIC-CRCLSJGQSA-N	159.145	-0.393	30	40	ABEB	in-vitro
COCCOCC=O	34257417	KEAGYJMKALOSDP-UHFFFAOYSA-N	118.132	-0.152	30	40	ABEB	
Cc1cc(/C=N\O)[nH]c(=O)n1	100052856	NTWNLPJRFQXHEX-CLTKARDFSA-N	153.141	-0.114	30	40	ABEB	
Cn1ncc(/C(N)=N/O)c1N	21969276	XECOTZZVUWXPCZ-UHFFFAOYSA-N	155.161	-0.903	30	40	ABEB	
C[C@H]1COS(=O)(=O)C1	17311231	KZDZUPGTYYIAAV-BYPYZUCNSA-N	136.172	-0.018	30	40	ABEB	
N#CCN1CCC(C(N)=O)CC1	19509898	PKBQOXAZTVZXNT-UHFFFAOYSA-N	167.212	-0.293	30	40	ABEB	
N#Cc1nc(C=O)cnc1N	39061774	OCPCXVSVGOTRIP-UHFFFAOYSA-N	148.125	-0.257	30	40	ABEB	
N/C(=N/OCC1CC1)c1nonc1N	39389327	BYPRQKTZEWEOAJ-UHFFFAOYSA-N	197.198	-0.301	30	40	ABEB	
CC#CCNCC(=O)O	51664310	LPWAPYNAXSFRFK-UHFFFAOYSA-N	127.143	-0.316	30	40	ABEB	
C=CCNCCC(=O)NC	19736993	CAURCZHPUOUUSR-UHFFFAOYSA-N	142.202	-0.102	30	40	ABEB	
C[C@H](O)C/C=N/N=C(N)N	6487009	GCNAMJRIMHGMRQ-DVIQUMPHSA-N	144.178	-0.984	30	40	ABEB	
O=CN1CCN(C[C@H]2CO2)CC1	36047654	OTDYIHDCKPWTDO-QMMMGPOBSA-N	170.212	-0.841	30	40	ABEB	
CCN1C(O)=NC(=O)[C@@]1(C#N)NOC	38530128	UHLOZXUJVHDKAG-ZETCQYMHSA-N	198.182	-0.867	30	40	ABEB	in-vitro
N/N=C1C(=N\O)/CCc2nonc2/1	100213097	DDOGFELTDZPGFS-ASMGUSSBSA-N	181.155	-0.491	30	40	ABEB	
N#C[C@]1(N)CCOC1	70971071	DESOQXQPWQVATO-RXMQYKEDSA-N	112.132	-0.372	30	40	ABEB	in-vitro
Cc1n[nH]c(/N=C(/N)O)n1	1667220	RZKIIDVQQPDTEU-UHFFFAOYSA-N	141.134	-0.383	30	40	ABEB	
CN(C)/C=N/n1cnnc1	5046582	QJKWUTUQKXWROV-VMPITWQZSA-N	139.162	-0.369	30	40	ABEB	
C=C[C@H]1CS(=O)(=O)C[C@@H]1O	96532864	XWASPEJWMSEZMJ-WDSKDSINSA-N	162.210	-0.422	30	40	ABEB	
O=CCCCO	2572536	PIAOXUVIBAKVSP-UHFFFAOYSA-N	88.106	-0.042	30	40	ABEB	in-vitro
CC(C)/C=N\N/C(N)=N/[N+](=O)[O-]	5008035	PXOAHXIQTUIUST-CLTKARDFSA-N	173.176	-0.276	30	40	ABEB	
NC(=O)c1cccc(/C(N)=N/O)c1	36929834	AVQMUKZVJCANSS-UHFFFAOYSA-N	179.179	-0.120	30	40	ABEB	
CCC/N=C(/N)NC(=N)N	1725927	FAPXKQMFIRYKMF-UHFFFAOYSA-N	143.194	-0.806	30	40	ABEB	
N=C(NO)N/N=C/c1ccccn1	26401001	LQTUTRIYIMJAIC-BJMVGYQFSA-N	179.183	-0.081	30	40	ABEB	
COC(=O)C(C=O)C=O	39222704	RTFMHSWZEMCDIM-UHFFFAOYSA-N	130.099	-0.827	30	40	ABEB	in-vitro
NCC#CCN1CCOCC1	39320551	JOWSVDKIKMAKOH-UHFFFAOYSA-N	154.213	-0.719	30	40	ABEB	
C[C@H]1CNCCN1CC#N	54373125	WVIABGAEBAOFAQ-ZETCQYMHSA-N	139.202	-0.196	30	40	ABEB	
CC(=O)NC1=CC(=O)C=CC1=O	85889820	WUXIDIWNVOKGTB-UHFFFAOYSA-N	165.148	-0.286	30	40	ABEB	
N#C[C@H]1CCCN(S(N)(=O)=O)C1	167481056	IEGMCTIJTXCCDT-ZCFIWIBFSA-N	189.240	-0.575	30	40	ABEB	
COC(=O)c1ccc[n+](CC(N)=O)c1	3130233	QYASUISCNJATMT-UHFFFAOYSA-O	195.198	-0.754	30	40	ABEB	
Cc1cc(C)nc(/N=C(\N)NN)n1	20123836	HALOQRJMDABQHF-UHFFFAOYSA-N	180.215	-0.497	30	40	ABEB	
N#C[C@]1(N)CN2CCC1CC2	20442367	WVFQAXXFCPVSED-QMMMGPOBSA-N	151.213	-0.067	30	40	ABEB	
CC(=O)n1nc(C#N)c(C#N)c1N	521623	ZQYFMZDHLLGAEO-UHFFFAOYSA-N	175.151	-0.131	30	40	ABEB	
CC(=O)[C@@H](C#N)S(C)(=O)=O	88300625	HXNHBQUBPNVTQO-RXMQYKEDSA-N	161.182	-0.488	30	40	ABEB	
O=C1C=CNC(=O)C1	100304561	UUDALWDRIFYZPM-UHFFFAOYSA-N	111.100	-0.411	30	40	ABEB	
NC1=C/C(=C2/C=CC=CC2=O)NN1	100326456	HLMXSPIEINFSGP-VOTSOKGWSA-N	175.191	-0.157	30	40	ABEB	
C#C[C@H]1C[C@]1(N)C(=O)OC	219170752	KIZQEQVTLMGRAH-CAHLUQPWSA-N	139.154	-0.490	30	40	ABEB	
C[C@H](N)CC(=O)NO	5420292	QMFFTUKBEIKMFT-VKHMYHEASA-N	118.136	-0.771	30	40	ABEB	
CC(C)(S)[C@@H](N)C(N)=O	5887322	FWPDVPUCRQUKPK-VKHMYHEASA-N	148.231	-0.493	30	40	ABEB	
N#Cc1c(N)nc2n1CCOC2	84326698	PMQFEZXFHMXLPI-UHFFFAOYSA-N	164.168	-0.133	30	40	ABEB	
CO/N=C(\C)C(N)=O	5048379	KWWDGIBRIAEDSS-ZZXKWVIFSA-N	116.120	-0.506	30	40	ABEB	
CC(=O)/C(CN(C)C)=N\O	100251685	ZCDDZFXNXKTHTN-SREVYHEPSA-N	144.174	-0.033	30	40	ABEB	
N#CCOc1nnco1	2381232	BPPGYBAWLCOZTA-UHFFFAOYSA-N	125.087	-0.028	30	40	ABEB	
C/C(=N/O)NN	95116282	KMIXWLSAMVQJMS-UHFFFAOYSA-N	89.098	-0.743	30	40	ABEB	
N#C[C@@H]1CCNC[C@H]1O	104710043	ZDIRWPHDIWKANE-NTSWFWBYSA-N	126.159	-0.520	30	40	ABEB	
CC1[C@@H](C#N)C(=O)NC(=O)[C@@H]1C#N	1573160	JUTMSSKZGJQZHI-PHDIDXHHSA-N	177.163	-0.442	30	40	ABEB	
N#CCCNC(N)=O	1681193	KXLLKSHFFVQKTQ-UHFFFAOYSA-N	113.120	-0.432	30	40	ABEB	
C[C@@H]1[C@@]2(C#N)C(=O)N=C(N)[C@@]12C#N	4776658	XWOPFTBMDBZBGZ-NETWJXFUSA-N	174.163	-0.447	30	40	ABEB	
COC[C@H](N)C#N	45326642	RPGPPCHMKDWLRT-SCSAIBSYSA-N	100.121	-0.516	30	40	ABEB	in-vitro
C=CCN1CCN(CC(=O)O)CC1	19363025	RIVUQRGFWMXIBY-UHFFFAOYSA-N	184.239	-0.125	30	40	ABEB	
C#CCNC(=O)OC	38192347	TVXCRKVVJMSNLG-UHFFFAOYSA-N	113.116	-0.024	30	40	ABEB	
CCOC(=O)C#CCO	116404890	WECHWIOGTZSRPV-UHFFFAOYSA-N	128.127	-0.455	30	40	ABEB	
CS(=O)(=O)[C@H]1C[C@@]1(C#N)C=O	217954858	RQEBEYHIFYYCMQ-NTSWFWBYSA-N	173.193	-0.488	30	40	ABEB	
CN(C)C(=N/O)/C(=N\O)N(C)C	17189047	DJBGDNBFQRRQCX-KQQUZDAGSA-N	174.204	-0.315	30	40	ABEB	
N#Cc1cnc(CO)nc1N	95922754	DUSFWQIDUQTUAV-UHFFFAOYSA-N	150.141	-0.577	30	40	ABEB	
C#C[C@]1(O)CC[C@H]2CO[C@@H]1O2	15106254	XXRFAEWHLDWQRC-RNJXMRFFSA-N	154.165	-0.114	30	40	ABEB	
C=C/C=N/NC(N)=S	6158246	YBMJYTLGKPVQLV-ZZXKWVIFSA-N	129.188	-0.009	30	40	ABEB	
CCN1C(O)=NC(=O)[C@]1(C#N)NOC	38530129	UHLOZXUJVHDKAG-SSDOTTSWSA-N	198.182	-0.867	30	40	ABEB	in-vitro
C=C[C@@H](O)CCN	2381618	GTYDVILRLCJUHL-RXMQYKEDSA-N	101.149	-0.118	30	40	ABEB	
CCOS(=O)(=O)CCO	5860434	SNYNEPHSWSWZGZ-UHFFFAOYSA-N	154.187	-0.655	30	40	ABEB	in-vitro
CCOC(=O)[C@H]1C(=O)C=C(C)NC1=O	206477761	PPGLCLKEANXMRN-ZETCQYMHSA-N	197.190	-0.232	30	40	ABEB	
N#CCC(=O)NCCNC(=O)CC#N	4615381	MLIHWNHXHMKWJO-UHFFFAOYSA-N	194.194	-0.954	30	40	ABEB	
N#CCCN[C@H](CC(=O)O)C(=O)O	6157425	ZXILGGRQFZQBAP-RXMQYKEDSA-N	186.167	-0.582	30	40	ABEB	
COC[C@H](C)OS(C)(=O)=O	1689592	OFLUAKABUQZNOY-YFKPBYRVSA-N	168.214	-0.003	30	40	ABEB	in-vitro
CC/C(=N\O)C(N)=O	104103586	XHFYZDZBAHXYGZ-ZZXKWVIFSA-N	116.120	-0.288	30	40	ABEB	
N[C@H]1CC2=CC(=O)C(=O)C=C2OC1=O	1569991513	RZTGZIWOVGOFDC-YFKPBYRVSA-N	193.158	-0.777	30	40	ABEB	
C#CCOCCC(C(=O)O)C(=O)O	1639911	UDXRDDHVDRHIQY-UHFFFAOYSA-N	186.163	-0.188	30	40	ABEB	
C#CCN[C@@H]1CCS(=O)(=O)C1	19426639	WUNNONDSJHKMDS-SSDOTTSWSA-N	173.237	-0.604	30	40	ABEB	in-vitro
CN(C)/C=N/c1cc(=O)[nH]c(=O)n1C	100438948	LKFHXQQCMWXMLN-WEVVVXLNSA-N	196.210	-0.705	30	40	ABEB	
C#CCOC[C@@H](O)C[n+]1ccccc1	2049889	LYICFSRRRZQWKF-NSHDSACASA-N	192.238	-0.015	30	40	ABEB	
CN/C(S)=N/C#N	12243856	QIIQPLHVXQXRGY-UHFFFAOYSA-N	115.161	-0.027	30	40	ABEB	
COCCN(C)C[C@@H]1CO1	42459134	OPVYLLPAXZPCKX-SSDOTTSWSA-N	145.202	-0.037	30	40	ABEB	in-vitro
C[C@@]12O[C@@]1(C)C(=O)[C@@H]1COC(=O)[C@H]12	102970256	RFDCJNGGZLEIHA-QLKUOXBQSA-N	182.175	-0.094	30	40	ABEB	
C[C@@H](C(=O)O)n1cnc(C#N)n1	60060378	MOPPYLLVEPJQIC-BYPYZUCNSA-N	166.140	-0.205	30	40	ABEB	in-vitro
C#CCNC(=O)/C=C\C(=O)O	100004408	HALRXTZFQAPCDC-ARJAWSKDSA-N	153.137	-0.623	30	40	ABEB	
O=C1NN=C[C@@H]1/C=N/O	100922966	RLXHXUDAFOAABE-STCDTUNCSA-N	127.103	-0.822	30	40	ABEB	
C[C@@H](C#N)NC(=O)N[C@H](C)C(N)=O	1587786	ZOPFEBXTOAWHCN-CRCLSJGQSA-N	184.199	-0.929	30	40	ABEB	
C[C@H](C(N)=O)[N+](=O)[O-]	100363473	KJJJZRCCFODWCZ-UWTATZPHSA-N	118.092	-0.863	30	40	ABEB	
N#CCCN1N=C(N)CC1=O	2170683	LJWWJKOFSIEHMF-UHFFFAOYSA-N	152.157	-0.595	30	40	ABEB	
CCC[C@@]1(C=O)NC(=O)NC1=O	1595911	KENIZOQBGDOHDR-ZETCQYMHSA-N	170.168	-0.436	30	40	ABEB	
CCN/C(N)=N\[N+](=O)[O-]	16033785	ZNSWVUMAGGGYMN-UHFFFAOYSA-N	132.123	-0.898	30	40	ABEB	
CC(=O)/C=C\c1c[nH]c(=O)[nH]c1=O	17025004	ROAAEOJUCDTGGM-IHWYPQMZSA-N	180.163	-0.335	30	40	ABEB	
CN(C)c1nc(N)nc(N)c1C#N	1395881	RPPPIYLAPHYHOZ-UHFFFAOYSA-N	178.199	-0.421	30	40	ABEB	
CC#Cc1c[nH]c(=O)[nH]c1=O	16355	UJBCLAXPPIDQEE-UHFFFAOYSA-N	150.137	-0.565	30	40	ABEB	
CC1(C)[C@H](C(N)=O)C(=O)N[C@@]1(C)C#N	5425805	GYIFRFWHHWJIRM-ANLVUFKYSA-N	195.222	-0.474	30	40	ABEB	biogenic
CN1C(=O)C/C(=N/O)C1=O	28297025	OUKPJZAODLGGIR-UTCJRWHESA-N	142.114	-0.795	30	40	ABEB	
CS(=O)(=O)C[C@@H]1C[C@@]1(N)C#N	96525596	QMJFEXVCVVTDLK-NTSWFWBYSA-N	174.225	-0.728	30	40	ABEB	
C[n+]1cc(C(N)=O)ccc1/C=N/O	174403	VZRNDBIOLOQBGL-UHFFFAOYSA-O	180.187	-0.582	30	40	ABEB	
CC#CCOC[C@H](O)CO	1760954	QFYLLSCVPVIPBH-SSDOTTSWSA-N	144.170	-0.621	30	40	ABEB	
CC/C(C)=N/NC(=N)NN	408723378	ULFCZUMCOFENHV-RUDMXATFSA-N	143.194	-0.240	30	40	ABEB	
NC(=O)c1ccc(/C=N/O)nc1	13126609	WMVXYZZKGDOMOK-ONNFQVAWSA-N	165.152	-0.011	30	40	ABEB	
O=C[C@@H]1CCNC1	72203594	KDOLGICVVPEEHO-RXMQYKEDSA-N	99.133	-0.205	30	40	ABEB	
N#C[C@]12C[C@]1(C#N)C(N)=NC2=O	100223768	FJCRDVCMVAGZEN-BQBZGAKWSA-N	160.136	-0.693	30	40	ABEB	
O=C1C=C(O)/C(=N\O)C=C1NO	100988383	QPRDQQVOOZSJIK-YWEYNIOJSA-N	170.124	-0.296	30	40	ABEB	
N#CC(=N)N1CCN(C(=N)C#N)CC1	1716300	YQPWYPMKTQVYHW-UHFFFAOYSA-N	190.210	-0.394	30	40	ABEB	
COC(=O)/C=N\O	14455583	FOOPJRSDKYBEGG-RQOWECAXSA-N	103.077	-0.381	30	40	ABEB	
C=CCNCCC(N)=O	19736931	BGRBSAXCIXLYCF-UHFFFAOYSA-N	128.175	-0.363	30	40	ABEB	
C/C(=N\O)[C@H](CO)S(C)(=O)=O	96524662	CXZCZCFZZWDLNN-WHEKYOLUSA-N	181.213	-0.758	30	40	ABEB	
C=C[C@H]1C[C@@]1(N)C(=O)O	13525906	GALLMPFNVWUCGD-NJGYIYPDSA-N	127.143	-0.026	30	40	ABEB	
NC(N)=N[C@H]1CCCNC1	199495592	BKFIDJBLHARZFB-YFKPBYRVSA-N	142.206	-0.988	30	40	ABEB	
N#C[C@H]1CCNC(=S)N1	4555301	AEZMRONQBZEENT-SCSAIBSYSA-N	141.199	-0.254	30	40	ABEB	
CCC(=O)[C@@H](C#N)S(C)(=O)=O	87196377	GCPVOPMTMZRYJV-ZCFIWIBFSA-N	175.209	-0.098	30	40	ABEB	
CN1[C@H](C=O)CC[C@@H]1C=O	242522381	IPXNFHLGJHWNKE-KNVOCYPGSA-N	141.170	-0.153	30	40	ABEB	
COC(=O)/C=C/C(=O)C(=O)OC	13517181	AMBZDHXNCVCBRQ-ONEGZZNKSA-N	172.136	-0.542	30	40	ABEB	
C#CCN1CCNC(=O)C1	41634915	LLADQKTVQKKMJR-UHFFFAOYSA-N	138.170	-0.949	30	40	ABEB	
N[C@@H](CC1=CC(=O)C(=O)C=C1)C(=O)O	1532756	AHMIDUVKSGCHAU-LURJTMIESA-N	195.174	-0.577	30	40	ABEB	endogenous,in-man
C=CCOc1nnc(N)[nH]1	225970216	KMALQUQDDJNIGU-UHFFFAOYSA-N	140.146	-0.048	30	40	ABEB	
C=CCN1CC[C@@H](NC)C1=O	49648775	SAQTUGSCGJVMGQ-SSDOTTSWSA-N	154.213	-0.007	30	40	ABEB	in-vitro
Cc1ccc(/C=N\NC(N)=S)nn1	5203017	VNDQCTSVACRMQB-WTKPLQERSA-N	195.251	-0.048	30	40	ABEB	
CC(=O)NC[C@H]1CO1	39365493	HBTVZPMDLRPWKZ-YFKPBYRVSA-N	115.132	-0.479	30	40	ABEB	
CO[C@@H]1O[C@@H](CO)[C@@H]2O[C@H]21	100121266	JUSRGBNWFOHRCD-UNTFVMJOSA-N	146.142	-0.883	30	40	ABEB	
CC(=O)C(=CNC(N)=S)C(C)=O	104305150	OOBBRHFHQBZTPR-UHFFFAOYSA-N	186.236	-0.119	30	40	ABEB	
COC(=O)C/N=C1\CCCN1	3394403	BGKOSDWTOGHJPK-UHFFFAOYSA-N	156.185	-0.059	30	40	ABEB	
CCNC[C@H](O)C=O	6385315	LAAIZHKRZPCXIA-YFKPBYRVSA-N	117.148	-0.844	30	40	ABEB	
NN=C1COC1	225748909	PJZQPCNOFFAOEZ-UHFFFAOYSA-N	86.094	-0.669	30	40	ABEB	
O=C(NO)c1ccncc1O	39140678	REVYHWBRULDYDD-UHFFFAOYSA-N	154.125	-0.094	30	40	ABEB	
C/C=N/n1c(C)n[nH]c1=O	104314243	WQMQTCYNLRUNLP-ZZXKWVIFSA-N	140.146	-0.266	30	40	ABEB	
CCS(=O)(=O)CC#N	32005408	UMCQAGDGGSOQGK-UHFFFAOYSA-N	133.172	-0.055	30	40	ABEB	in-vitro
COC(=O)CNC(C)(C)/C=N/O	100951958	SQBOWGVSABODMW-WEVVVXLNSA-N	174.200	-0.012	30	40	ABEB	
Nc1nc(C(=NO)C(=O)O)cs1	255004223	URGSBEYHHRKMJL-UHFFFAOYSA-N	187.180	-0.012	30	40	ABEB	
Cn1ncc(C#N)c1C(=O)O	75852167	QIHCZSZBUVTYKN-UHFFFAOYSA-N	151.125	-0.010	30	40	ABEB	
C#C[C@]1(O)CCNC1	78737869	KJKPWDVLQGDNFS-LURJTMIESA-N	111.144	-0.656	30	40	ABEB	
CCC(=O)O/N=C(/N)c1noc(C)n1	16609969	LLDMNUHNBVPHSR-UHFFFAOYSA-N	198.182	-0.048	30	40	ABEB	
O=C1CC/C(=N\O)C(=O)/C1=N/O	104353372	LPVPNKSZKXPBFX-IUMFQGNOSA-N	170.124	-0.421	30	40	ABEB	
N/N=C1\CCNC1	217570962	SCAONHFTTHPSGD-QPJJXVBHSA-N	99.137	-0.706	30	40	ABEB	
C=CCNC(=O)C(=O)NC	3072874	UDEGAZADKIQJLX-UHFFFAOYSA-N	142.158	-0.965	30	40	ABEB	
Cn1cc([C@@H](N)C#N)cn1	20075409	CWJJGKLBWFQCQC-LURJTMIESA-N	136.158	-0.057	30	40	ABEB	
CS(=O)(=O)OC1(CC(=O)O)CC1	36456199	JBTKTZMLGKJGPH-UHFFFAOYSA-N	194.208	-0.030	30	40	ABEB	
C/N=C(\C#N)C(=O)C(=O)O	100034493	BGFLTQNMGBKJTQ-XVNBXDOJSA-N	140.098	-0.766	30	40	ABEB	
C[C@H](NC(=O)[C@@H](C)S)C(=O)O	65743184	OLUPPFVCOICYML-IUYQGCFVSA-N	177.225	-0.106	30	40	ABEB	in-vitro
COC(=O)C(=O)/C(O)=C(\O)OC	100004365	ZOZWASZVLCLLAV-HYXAFXHYSA-N	176.124	-0.340	30	40	ABEB	
CC(=O)OC[C@@H](OC(C)=O)[C@H]1CO1	65748317	YUGYUZXUQORZAP-HTQZYQBOSA-N	188.179	-0.120	30	40	ABEB	in-vitro
O=C[C@H]1CCC(=O)N1	12504017	XBGYMVTXOUKXLG-SCSAIBSYSA-N	113.116	-0.536	30	40	ABEB	in-vivo
C#CCNC(=O)[C@H](C)N1CCNCC1	26516586	YXMDUGUKTNNVFQ-VIFPVBQESA-N	195.266	-0.971	30	40	ABEB	in-vitro
CC#CCN	39251989	YLBIBZCIFHPPKA-UHFFFAOYSA-N	69.107	-0.032	30	40	ABEB	
CCC(=O)NC[C@H]1CO1	95097014	YILLDFYHUOMXOP-YFKPBYRVSA-N	129.159	-0.089	30	40	ABEB	
CCn1ccc(/C(N)=N/O)n1	96524401	SZWBSGBROVPRDY-UHFFFAOYSA-N	154.173	-0.003	30	40	ABEB	
C=C[C@H](O)CN	2048376	VEPSIZZAILVTSD-BYPYZUCNSA-N	87.122	-0.508	30	40	ABEB	in-vitro
O=C(O)[C@H](S)[C@@H](S)C(=O)O	3831477	ACTRVOBWPAIOHC-JCYAYHJZSA-N	182.222	-0.248	30	40	ABEB	fda
C[C@@H]1OC/C(=C\NN)C1=O	159673	FLFUMHVUGDJIHY-BRYBMTGKSA-N	142.158	-0.679	30	40	ABEB	
C=CC[S@@](=O)C[C@@H](N)C(=O)O	5157910	XUHLIQGRKRUKPH-GCXOYZPQSA-N	177.225	-0.667	30	40	ABEB	endogenous,in-man
C#CCN1C[C@@H](C(=O)O)CC1=O	36333661	ANFMYWSCDVATLV-LURJTMIESA-N	167.164	-0.447	30	40	ABEB	
CC(=O)ON1C[C@@H](C)[C@@H](N)C1=O	98213335	RUSIWAYZOGAQMN-INEUFUBQSA-N	172.184	-0.730	30	40	ABEB	
N#CCC(=O)N1CCN(C=O)CC1	3336046	GBZJYOHCLWTKDQ-UHFFFAOYSA-N	181.195	-0.799	30	40	ABEB	in-vitro
C[C@H]1CC(N)=N[C@@H]1C(=O)NCCC#N	3599612	XYWBSIAJYOKIDY-XPUUQOCRSA-N	194.238	-0.218	30	40	ABEB	
C=CCNc1cn[nH]c(=O)n1	11991027	ZETCYZPMYQHKNG-UHFFFAOYSA-N	152.157	-0.237	30	40	ABEB	
C#CCOC(=O)/C=C\C(=O)OCC#C	104263885	UDTFMMZGEOHGNU-WAYWQWQTSA-N	192.170	-0.105	30	40	ABEB	
CCS(=O)(=O)OCCO	1693128	RWZNZAUJGIKPJR-UHFFFAOYSA-N	154.187	-0.655	30	40	ABEB	
CN(C)C(=NC#N)N(C)C	5104694	LLBAGYXDXZXANF-UHFFFAOYSA-N	140.190	-0.053	30	40	ABEB	
COc1nc(N)c(C(N)=O)cc1C#N	31719776	AIKISPJAKBTYHD-UHFFFAOYSA-N	192.178	-0.357	30	40	ABEB	
O=CCC(=O)CC=O	34427292	SSMCSEDSANTCBB-UHFFFAOYSA-N	114.100	-0.267	30	40	ABEB	
CS(=O)(=O)C[C@@H]1C[C@]1(C#N)CO	96525564	BKKZYSCHPMOJJJ-BQBZGAKWSA-N	189.236	-0.447	30	40	ABEB	
C/C(=N/O)c1c[n+]([O-])ccn1	16976215	XBCHINXQLDZALA-YVMONPNESA-N	153.141	-0.087	30	40	ABEB	
N#CC[N+]12CCN(CC1)CC2	143221	XOYVPYBUNTXTEL-UHFFFAOYSA-N	152.221	-0.344	30	40	ABEB	
SC1Cn2cnc[n+]2C1	21298151	RBNSJLTVHKFIBL-UHFFFAOYSA-O	142.207	-0.517	30	40	ABEB	
N#CCN1CCC[C@H]1CO	34604183	SGQOSZCZBSODLV-ZETCQYMHSA-N	140.186	-0.033	30	40	ABEB	
C=CCNc1c([N+](=O)[O-])nn(C)[n+]1[O-]	4143834	WGRZUFYTEMWAMG-UHFFFAOYSA-N	199.170	-0.440	30	40	ABEB	
N#C/N=C1\CCCN1CC(N)=O	13756057	ZOBVZWRTRAJEKR-JXMROGBWSA-N	166.184	-0.553	30	40	ABEB	
NNC(=S)N/N=C/c1ccco1	1587529	GKIIBFCAIUTNGO-XBXARRHUSA-N	184.224	-0.049	30	40	ABEB	
CN(C)CCCOS(C)(=O)=O	1737340	DMUAMSFZSOIBAR-UHFFFAOYSA-N	181.257	-0.086	30	40	ABEB	
CCNC(=S)N/N=C(\C)C(=O)O	5183565	IDAHRROWEOPXIR-XBXARRHUSA-N	189.240	-0.069	30	40	ABEB	
C/C(CCO)=N\N=C(N)N	17003950	MMNYGOUHTRLQSX-XBXARRHUSA-N	144.178	-0.982	30	40	ABEB	
C/C(CCO)=N/N=C(N)N	5831013	MMNYGOUHTRLQSX-YWEYNIOJSA-N	144.178	-0.982	30	40	ABEB	
O=C(O)/C=C\C(=O)/C=C\C(=O)O	33364672	FORGRSMNOFWNBO-CCAGOZQPSA-N	170.120	-0.163	30	40	ABEB	
N#CC[C@]1(O)CCNC1	85877985	MYOSZROWDDDPJT-LURJTMIESA-N	126.159	-0.376	30	40	ABEB	
N#CCN1C[C@H]2C[C@H]1CN2	260797821	AMMHOLQBBMVSAC-RQJHMYQMSA-N	137.186	-0.444	30	40	ABEB	
Cn1nc2ncnc(N)c2c1C#N	1715010	NBQGMBXBNNUZNX-UHFFFAOYSA-N	174.167	-0.183	30	40	ABEB	
C=CCNC(=S)NNC(N)=S	2703218	QLJIUOJUGAWXDA-UHFFFAOYSA-N	190.297	-0.615	30	40	ABEB	
CN/C(=N/OC)c1nonc1N	15950335	ILSVINUMGQXNCV-UHFFFAOYSA-N	171.160	-0.821	30	40	ABEB	
CCN1C(=O)C(=O)N(CC#N)C1=O	40159006	RLPOEPQKDUSTKM-UHFFFAOYSA-N	181.151	-0.679	30	40	ABEB	
C#CCCNS(C)(=O)=O	70640805	DXRTUFCLGMVMNY-UHFFFAOYSA-N	147.199	-0.441	30	40	ABEB	in-vitro
NCCCCCNC(=O)/C=N/O	13119613	CCBMZMPVSNGRSI-UXBLZVDNSA-N	173.216	-0.308	30	40	ABEB	
O=C1C=C[C@@H]2CO[C@@H]1O2	100016378	HITOXZPZGPXYHY-INEUFUBQSA-N	126.111	-0.133	30	40	ABEB	in-vitro
CN(C)/C=N/c1nonc1C(N)=O	4480620	FMHVBZXCDHSFSL-FPYGCLRLSA-N	183.171	-0.610	30	40	ABEB	
N#CCN1CC[C@@H](CN)C1	50249021	YJGPXQPUYAAKRH-ZETCQYMHSA-N	139.202	-0.209	30	40	ABEB	
O=C(O)CC/C(=N/O)C(=O)O	4571134	RSXBEVMDACDZRB-UTCJRWHESA-N	161.113	-0.234	30	40	ABEB	
N#C[C@@H]1CC(C(N)=O)=NO1	34929233	DTSRKLQAXDCKQU-VKHMYHEASA-N	139.114	-0.860	30	40	ABEB	
C=CCN1CC[C@H](NC)C1=O	49648776	SAQTUGSCGJVMGQ-ZETCQYMHSA-N	154.213	-0.007	30	40	ABEB	in-vitro
Cn1ccc(/C(N)=N/O)n1	83571335	MNMRURPLDNNAPW-UHFFFAOYSA-N	140.146	-0.485	30	40	ABEB	
CS(=O)(=O)[C@@H]1C[C@@H]1C=O	217758614	YYKUJEGIMUQUIR-RFZPGFLSSA-N	148.183	-0.382	30	40	ABEB	
NNC(=S)N/N=C/c1ccccn1	1688377	IBXLISJRXWYIPG-BJMVGYQFSA-N	195.251	-0.247	30	40	ABEB	
CC(C)(O)[C@@H]1CCOS1(=O)=O	5051744	FYYMTXSJMJTFSM-YFKPBYRVSA-N	180.225	-0.124	30	40	ABEB	
C[C@H](O)C[C@@H]([C@H](O)C=O)N(C)C	5119306	VTJCSBJRQLZNHE-BIIVOSGPSA-N	175.228	-0.753	30	40	ABEB	
N#CCN1CCC[C@H](O)C1	38258344	FGVSVENNNSZEBR-ZETCQYMHSA-N	140.186	-0.033	30	40	ABEB	
N/C(=N\O)C1CCNCC1	83119258	SQZQSQVPENGEOK-UHFFFAOYSA-N	143.190	-0.268	30	40	ABEB	
N#CCN1CCCN(CC#N)C1	19319184	MFFAVBBDZMILRB-UHFFFAOYSA-N	164.212	-0.001	30	40	ABEB	
N#CC1(CNC(=O)CN)CC1	95883645	SLFZRANRNDXGTN-UHFFFAOYSA-N	153.185	-0.635	30	40	ABEB	in-vitro
C=CCNC(=O)CO	11638927	LYRWBZKKWOABKY-UHFFFAOYSA-N	115.132	-0.719	30	40	ABEB	in-vitro
OC1([C@@H]2CO2)CCOCC1	23789812	MAIDVHVZVTXOOB-LURJTMIESA-N	144.170	-0.073	30	40	ABEB	
Nc1nccnc1C(=O)NO	4809156	XDFKSKHEFRFJOS-UHFFFAOYSA-N	154.129	-0.822	30	40	ABEB	
N#Cc1nccc(NN)n1	94993093	NVWATEHKILXGTR-UHFFFAOYSA-N	135.130	-0.366	30	40	ABEB	
Nc1nnnn1/N=C/c1ccco1	1499436	INBQWCMYIORWDV-XBXARRHUSA-N	178.155	-0.270	30	40	ABEB	
C#C[C@@H](C)OS(C)(=O)=O	33914542	ZXTGFMXFEMKHHX-RXMQYKEDSA-N	148.183	-0.016	30	40	ABEB	in-vitro
N#CC1(N2CCNCC2)COC1	87597464	QMJYJPKZXRZHKY-UHFFFAOYSA-N	167.212	-0.816	30	40	ABEB	
CN1C(=O)C(/C=N/O)C(=O)N(C)C1=O	1402382	UCIBYFRLVHWZCO-FPYGCLRLSA-N	199.166	-0.887	30	40	ABEB	
C[C@@H](C#N)C(N)=O	1646565	DASYJICSSLWYAG-VKHMYHEASA-N	98.105	-0.369	30	40	ABEB	
COC(=O)[C@@H]1O[C@@H]1[C@H]1O[C@@H]1C	4777876	QMCUEOPFERTFEQ-JGWLITMVSA-N	158.153	-0.286	30	40	ABEB	
C/C=N/N=C(N)N	5412900	RZBSYVZCDZQFDT-QHHAFSJGSA-N	100.125	-0.735	30	40	ABEB	
CO/N=C1/CNC[C@@H]1CN	38205334	YZBFISOEIGOFAF-ICPXLOEFSA-N	143.190	-0.833	30	40	ABEB	in-vitro
N#CCC(=O)NCCCO	11948820	PTDWEZSSIVHKSU-UHFFFAOYSA-N	142.158	-0.601	30	40	ABEB	
CC1(C)O[C@@H](C=O)[C@@H]([C@H](O)CO)O1	39957205	QQMGPCNMYKBXNC-DSYKOEDSSA-N	190.195	-0.941	30	40	ABEB	in-vitro
C#C[C@@]1(O)C=C[C@@H]2CO[C@@H]1O2	100021866	ARZBZJFJOOUETL-BWZBUEFSSA-N	152.149	-0.338	30	40	ABEB	
C/C(=N/N)C1=NNC(C)(C)NN1	104201446	UNVWEIPSWAEDRA-YWEYNIOJSA-N	170.220	-0.932	30	40	ABEB	
CC(=O)NOC(C)=O	5160342	YUIUTDCMJRHPBO-UHFFFAOYSA-N	117.104	-0.399	30	40	ABEB	
C#C[C@@]1(O)C=C[C@H]2CO[C@H]1O2	101078723	ARZBZJFJOOUETL-BIIVOSGPSA-N	152.149	-0.338	30	40	ABEB	
CCOC(=O)[C@H](C(C)=O)[N+](=O)[O-]	2545657	RYJZCTRVMDSKSF-YFKPBYRVSA-N	175.140	-0.216	30	40	ABEB	in-vitro
NC(=S)/C(N)=N\O	13548708	XNLKIFIXNHKSFH-UHFFFAOYSA-N	119.149	-0.981	30	40	ABEB	
COC(=O)[C@@H](C#N)S(C)(=O)=O	87196375	CLRGJNNRVSHQPZ-SCSAIBSYSA-N	177.181	-0.904	30	40	ABEB	
CC(=O)[C@H](C#N)S(C)(=O)=O	88300626	HXNHBQUBPNVTQO-YFKPBYRVSA-N	161.182	-0.488	30	40	ABEB	
C#CCn1ccn(C2CC2)c(=O)c1=O	1775971922	YPKGXQQFXKFFDZ-UHFFFAOYSA-N	190.202	-0.022	30	40	ABEB	
C=CCN1CCS(=O)(=O)CC1	24738125	FBDCRTGBUXDMGK-UHFFFAOYSA-N	175.253	-0.097	30	40	ABEB	
N#CC[C@H]1CNCCN1	26898490	TVKAZNBVXZKTAV-LURJTMIESA-N	125.175	-0.539	30	40	ABEB	
NC1(C(=O)NO)CCCC1	32228684	FSKFARIAFQKBHS-UHFFFAOYSA-N	144.174	-0.237	30	40	ABEB	
C#CCN[C@@H]1CCOC1	70962365	ZAXXPESMLYYBCM-SSDOTTSWSA-N	125.171	-0.002	30	40	ABEB	
C[C@@H]1C[C@]1(/C(N)=N/O)S(C)(=O)=O	96524306	ZEDRISJOMNLLSN-XINAWCOVSA-N	192.240	-0.444	30	40	ABEB	
O=C1C(O)=CC(=O)[C@@H]2O[C@H]12	18177957	HWTYHISMBRULSZ-NTSWFWBYSA-N	140.094	-0.653	30	40	ABEB	
Cn1cc(C#N)nn1	83267236	CTUSCHMWIYXOOL-UHFFFAOYSA-N	108.104	-0.313	30	40	ABEB	in-vitro
N#Cc1cn[nH]c1C(=O)O	1392195	AAXCTCRAEHZVHJ-UHFFFAOYSA-N	137.098	-0.020	30	40	ABEB	
N/C(Cn1ccnc1)=N\O	19505508	YONIEQVGHSDLRO-UHFFFAOYSA-N	140.146	-0.371	30	40	ABEB	
C#CCNS(=O)(=O)CC	42011831	KMLHBTGILXWYGG-UHFFFAOYSA-N	147.199	-0.441	30	40	ABEB	in-vitro
C#CC[N+](C)(C)CCO	72233202	OPGYNKVUGYWXQA-UHFFFAOYSA-N	128.195	-0.312	30	40	ABEB	
C[N+]1=C2C=C(O)C(=O)C=C2[C@@H](O)C1	101271608	RPHLQSHHTJORHI-VIFPVBQESA-O	180.183	-0.605	30	40	ABEB	
CCO/N=C(/c1nonc1N)N(C)C	100052897	WLDGRHYHMJENMH-XFFZJAGNSA-N	199.214	-0.089	30	40	ABEB	
CN1CC[C@H](C#N)C(=O)C1=O	217784480	ZDRLMVVRXUBBOZ-RXMQYKEDSA-N	152.153	-0.443	30	40	ABEB	
CCc1c[n+]([O-])c(N)c(C#N)n1	328578048	PQDQOSFWZDXVIP-UHFFFAOYSA-N	164.168	-0.269	30	40	ABEB	
O=C(O)[C@H]1C[N+]12C=CC=CC2=O	1702314	GOZNZGZTDJPKPG-VJSCVCEBSA-O	166.156	-0.120	30	40	ABEB	
N#CCC1(CO)COC1	34598891	FQVIUCMKUIUWKC-UHFFFAOYSA-N	127.143	-0.091	30	40	ABEB	in-vitro
N#Cc1nnco1	149041243	IDYVAXKIWCQRKL-UHFFFAOYSA-N	95.061	-0.059	30	40	ABEB	
C[C@H](S)C(=O)N[C@@H](C)C(=O)O	65743185	OLUPPFVCOICYML-IMJSIDKUSA-N	177.225	-0.106	30	40	ABEB	in-vitro
N#CC1(CN)COC1	238612985	MXFBOXJSBFSDDI-UHFFFAOYSA-N	112.132	-0.515	30	40	ABEB	
N#C/N=C1/NCCO1	32135545	RUIWKFYVTWAGHG-UHFFFAOYSA-N	111.104	-0.557	30	40	ABEB	
C#CC[C@]1(O)CCS(=O)(=O)C1	63076786	JJHFSLGBUUXLTE-ZETCQYMHSA-N	174.221	-0.441	30	40	ABEB	
CC(C)N1C[C@H](C#N)C(=O)C1=O	4722973	JWODGKSSAMJXMR-LURJTMIESA-N	166.180	-0.054	30	40	ABEB	
C[C@@H](C#N)OCCO	5641097	UUJUGQBUEQNAOW-YFKPBYRVSA-N	115.132	-0.093	30	40	ABEB	
C=C[C@H]1CS(=O)(=O)C[C@H]1O	96532867	XWASPEJWMSEZMJ-NTSWFWBYSA-N	162.210	-0.422	30	40	ABEB	
C=C([C@@H]1CO1)S(C)(=O)=O	217757870	HUVSJDQWSFTFMD-YFKPBYRVSA-N	148.183	-0.057	30	40	ABEB	
N#CCCN1CCS(=O)(=O)C1=O	5048874	FHPRCBXFSDDHNH-UHFFFAOYSA-N	188.208	-0.250	30	40	ABEB	
N[C@@H]1CCCN(O)C1=O	13356720	PNCOVHJMURHEPK-SCSAIBSYSA-N	130.147	-0.675	30	40	ABEB	
OCCOCC#CCN1CCOCC1	19596888	KBHRJXPYHVQCCB-UHFFFAOYSA-N	199.250	-0.669	30	40	ABEB	
CS(=O)(=O)C[C@@H]1C[C@]1(N)C#N	96525591	QMJFEXVCVVTDLK-WDSKDSINSA-N	174.225	-0.728	30	40	ABEB	
C#CCOCC#CS(=O)(=O)O	2569815	STUGJWGDXXFCOD-UHFFFAOYSA-N	174.177	-0.515	30	40	ABEB	
COC[C@@H](C)OS(C)(=O)=O	2044281	OFLUAKABUQZNOY-RXMQYKEDSA-N	168.214	-0.003	30	40	ABEB	in-vitro
C=CCO/N=C(\N)c1nonc1N	4181337	CWZVURRPFORPNW-UHFFFAOYSA-N	183.171	-0.525	30	40	ABEB	
COC(=O)[C@H]1C[C@H](S)CN1	196158537	LDAXEFKQVFCZJY-CRCLSJGQSA-N	161.226	-0.180	30	40	ABEB	
CC[C@]1(C=O)NC(=O)NC1=O	4429717	XZYRLKABJYYRTM-ZCFIWIBFSA-N	156.141	-0.827	30	40	ABEB	
C#CCn1ccc(=O)[nH]c1=O	5828027	SDVSAGDRFBEIDA-UHFFFAOYSA-N	150.137	-0.830	30	40	ABEB	
C=CCNC(=S)n1cnc(N)n1	17021543	ZNMIQPLMZIZPAY-UHFFFAOYSA-N	183.240	-0.231	30	40	ABEB	
O=C1CS/C(=N/O)N1	59181997	KDNSSLVGLQDCLK-UHFFFAOYSA-N	132.144	-0.405	30	40	ABEB	
N#CCNC(=O)CN1CCC(=O)CC1	19482048	WGGPDVAYEPRNMW-UHFFFAOYSA-N	195.222	-0.709	30	40	ABEB	in-vitro
NC1=[N+]([O-])[C@@H](c2ccco2)N/C1=N/O	494140	JGUSSCBSPZRYIH-ZETCQYMHSA-N	196.166	-0.463	30	40	ABEB	
C[C@@H]1NCC(=O)N1O	29208370	KLVPTGDBRLOERX-GSVOUGTGSA-N	116.120	-0.847	30	40	ABEB	
CCNC(=O)/C(C)=N/NC(N)=S	225551361	NULJLOGYZNLJDI-RUDMXATFSA-N	188.256	-0.668	30	40	ABEB	
N=C(NO)N/N=C\c1ncccc1O	8655962	WAJUJFNRZDWASM-WMZJFQQLSA-N	195.182	-0.376	30	40	ABEB	
NCCOCCOCCS	104842967	FNNONORWBCKUPH-UHFFFAOYSA-N	165.258	-0.092	30	40	ABEB	
OCCOCCS	34179229	CAULSPKRQNHKIT-UHFFFAOYSA-N	122.189	-0.075	30	40	ABEB	in-vitro
N#CCCn1nnc(N)n1	104555976	IENHCSAZXJOMRW-UHFFFAOYSA-N	138.134	-0.831	30	40	ABEB	
CN1C[C@H](C#N)C(=O)C1=O	4722972	GEGFGRKJMFGDLJ-BYPYZUCNSA-N	138.126	-0.833	30	40	ABEB	
Cc1ncc(/C=N/NC(N)=S)cn1	96191282	VCADYRQSSKFTEH-NYYWCZLTSA-N	195.251	-0.048	30	40	ABEB	
CCOC(=O)C(=O)CC=O	104716534	ZDIFEPHUUQALKH-UHFFFAOYSA-N	144.126	-0.292	30	40	ABEB	
C#CCOC[C@@H]1CNC(=O)O1	5201413	QQMFCQFXEMMVQJ-LURJTMIESA-N	155.153	-0.255	30	40	ABEB	
O=C1/C(=N\O)CCc2c1no[n+]2[O-]	100506837	MAQISRHOCSWQOP-CLTKARDFSA-N	183.123	-0.733	30	40	ABEB	
NC(N)=Nc1ccc([N+](=O)[O-])cn1	21985572	ZIAGWGHGUWJHAB-UHFFFAOYSA-N	181.155	-0.105	30	40	ABEB	
CN1C(=O)CC[C@H]1C=O	34490597	OTKGOSOTGGCFER-YFKPBYRVSA-N	127.143	-0.194	30	40	ABEB	
C=CCCS(N)(=O)=O	70558589	GZZNAQVOJRWEMH-UHFFFAOYSA-N	135.188	-0.149	30	40	ABEB	
C=CCC[C@H](N)C(N)=O	78724335	QVXKBULBXVYMBT-YFKPBYRVSA-N	128.175	-0.235	30	40	ABEB	
CCS(=O)(=O)[C@@H]1C[C@@]1(C#N)CO	217964809	PNXOESANRMPWEB-RNFRBKRXSA-N	189.236	-0.304	30	40	ABEB	
C=C(C)[C@@H](O)CO	5158379	HBHXLSPUXXXICF-YFKPBYRVSA-N	102.133	-0.084	30	40	ABEB	
O/N=C(\O)c1nonc1/C=N/O	6373449	LTUWZJQPTAOLPX-ORCRQEGFSA-N	172.100	-0.429	30	40	ABEB	
Cn1cc(C(=O)NC[C@H]2CO2)cn1	95096789	WTWWEUIEDGGBTH-ZETCQYMHSA-N	181.195	-0.451	30	40	ABEB	
CCn1cc(C#N)c(C(N)=O)n1	96100782	CGDLLSHCDRBLCH-UHFFFAOYSA-N	164.168	-0.126	30	40	ABEB	
C=CCNS(=O)(=O)c1nc[nH]n1	4547970	ICZZYVBEUVFYMS-UHFFFAOYSA-N	188.212	-0.731	30	40	ABEB	
C=C(C)C(=O)OC[C@@H](O)CO	2020090	QRIMLDXJAPZHJE-LURJTMIESA-N	160.169	-0.541	30	40	ABEB	
C[C@H](C#N)C[C@H](N)C(=O)O	13355525	SEZZPFFVJITYEI-WHFBIAKZSA-N	142.158	-0.052	30	40	ABEB	
C#CCO[C@@H]1CCNC1	14632002	CPLOYTSCDNOFHC-SSDOTTSWSA-N	125.171	-0.002	30	40	ABEB	in-vitro
CCO/N=C(\NC)c1nonc1N	15986031	FZIMQMAYCYETLC-UHFFFAOYSA-N	185.187	-0.431	30	40	ABEB	
Nc1nnnn1/N=C/c1cccnc1	527500	PGMXHNIPAMJYCM-BJMVGYQFSA-N	189.182	-0.468	30	40	ABEB	
N#CCSC[C@@H](N)C(=O)O	2042610	NNDFTEWZSBSSRF-SCSAIBSYSA-N	160.198	-0.345	30	40	ABEB	
C=CCN1CCN(CCO)CC1	22579903	OIIANXCKEGUVFK-UHFFFAOYSA-N	170.256	-0.218	30	40	ABEB	in-vitro
N#Cc1cnn2c1CNCC2	24721870	DDZZYHQVGWPPDX-UHFFFAOYSA-N	148.169	-0.142	30	40	ABEB	
C#CCNC(=N)N	29238553	NORYYEBGVCUVJI-UHFFFAOYSA-N	97.121	-0.897	30	40	ABEB	in-vitro
N#C[C@H]1CN2CCN1CC2	79051024	IQWWVMDVUGEKPA-ZETCQYMHSA-N	137.186	-0.490	30	40	ABEB	in-vitro
CC(=O)NCC#CCN1CCOCC1	85470579	YKWRWIXFUNKHRK-UHFFFAOYSA-N	196.250	-0.542	30	40	ABEB	
O=C1C=C[C@@]2(O)CC(=O)O[C@H]2C1	14723550	USTIRZSUTZHBAK-POYBYMJQSA-N	168.148	-0.438	30	40	ABEB	biogenic
C=CCNC(=O)C(=O)O	20184931	VEHTUXKHTUDELY-UHFFFAOYSA-N	129.115	-0.627	30	40	ABEB	
CC(=O)NC[C@@H]1CO1	39365492	HBTVZPMDLRPWKZ-RXMQYKEDSA-N	115.132	-0.479	30	40	ABEB	
CC(=N\N)/C(C)=N/N	16978810	KOOQXRKDBKHOEL-FCXRPNKRSA-N	114.152	-0.344	30	40	ABEB	
COC(=O)C[n+]1cccc(C=O)c1	1719854	OFKKUFVWRWIJGX-UHFFFAOYSA-N	180.183	-0.040	30	40	ABEB	
O=C1N(C[C@@H]2CO2)CCN1C[C@@H]1CO1	1573510	GISIUPLDCAPAPK-HTQZYQBOSA-N	198.222	-0.478	30	40	ABEB	
N#CCn1ccnn1	80300310	OWUXWZUDURZLLJ-UHFFFAOYSA-N	108.104	-0.198	30	40	ABEB	
CS(=O)(=O)[C@H]1C[C@H]1C=O	217758859	YYKUJEGIMUQUIR-WHFBIAKZSA-N	148.183	-0.382	30	40	ABEB	
CCOC(=O)C([N+](=O)[O-])[N+](=O)[O-]	100007105	XTOSJJOVLQRTIA-UHFFFAOYSA-N	178.100	-0.571	30	40	ABEB	
CO/N=C/[C@@H]1C=NNC1=O	100925897	JILSJCGSBGHKRN-DMEVQGBNSA-N	141.130	-0.650	30	40	ABEB	
CC(=O)OCc1cnc(N)c(C#N)n1	404267	IMLOZVNPFFXWAQ-UHFFFAOYSA-N	192.178	-0.006	30	40	ABEB	
Cn1nnnc1SC[C@@H]1CO1	5748923	LMFHEKZSHXPIQO-BYPYZUCNSA-N	172.213	-0.299	30	40	ABEB	
O=c1[nH]c(/C=N/O)c(/N=N/O)c(=O)[nH]1	6373448	YHHWYQPDRJTRRX-LZCJLJQNSA-N	199.126	-0.656	30	40	ABEB	
COC(=O)CC1=NOC(=O)C1	100156491	WKVDPSIRIKEXPH-UHFFFAOYSA-N	157.125	-0.148	30	40	ABEB	
C[C@H](C#N)OCCO	1632449	UUJUGQBUEQNAOW-RXMQYKEDSA-N	115.132	-0.093	30	40	ABEB	
O=C1NC(=O)[C@@H](CCS)N1	20284756	YOASRCFWDKGPII-GSVOUGTGSA-N	160.198	-0.486	30	40	ABEB	in-vitro
OCC#Cc1ncccn1	39049096	FQDFCZIYPKOIIF-UHFFFAOYSA-N	134.138	-0.180	30	40	ABEB	
O=C[C@@H]1CCOC1=O	39617015	YVWPGWMYXNVKQV-BYPYZUCNSA-N	114.100	-0.252	30	40	ABEB	
C#CCNCCCN	51356253	ODHNWDKVMONLQJ-UHFFFAOYSA-N	112.176	-0.442	30	40	ABEB	
C=CC(=O)CO	114492596	LHBQGXZUVXFJRH-UHFFFAOYSA-N	86.090	-0.266	30	40	ABEB	
C=C[C@@]1(S(C)(=O)=O)CO1	217757469	VXTYMOJVIDSWKH-RXMQYKEDSA-N	148.183	-0.057	30	40	ABEB	
C#CCNC(=O)c1nccnc1N	40047182	VIXBDDXZXBPPBF-UHFFFAOYSA-N	176.179	-0.578	30	40	ABEB	
O/N=C\c1cnc(O)nc1O	104085205	VBGVWIZIDMFPKA-UQCOIBPSSA-N	155.113	-0.304	30	40	ABEB	
CO[C@H]1O[C@@H](OC)[C@H]2O[C@@H]12	225611752	WRQCLMMIUNEMJC-GUCUJZIJSA-N	146.142	-0.271	30	40	ABEB	
N/N=C(\N)c1cccnc1	2580892	ZQEQWIOVVRAREK-UHFFFAOYSA-N	136.158	-0.339	30	40	ABEB	in-vitro
CC1=C(O)C(=O)[C@H]2O[C@H]2C1=O	100031677	ATFNSNUJZOYXFC-NKWVEPMBSA-N	154.121	-0.262	30	40	ABEB	
O/N=C\C=N/O	100443415	LJHFIVQEAFAURQ-CCAGOZQPSA-N	88.066	-0.094	30	40	ABEB	
N#Cc1csc(N)[n+]1[O-]	1235359	ZTMQRRVREUNEDA-UHFFFAOYSA-N	141.155	-0.165	30	40	ABEB	
NC(=O)CC=O	1713128	OFZFFIDUIUEPIB-UHFFFAOYSA-N	87.078	-0.939	30	40	ABEB	
O=C(NO)c1cc(O)c(O)c(O)c1	5138927	XZPJXKWQNHZMNT-UHFFFAOYSA-N	185.135	-0.078	30	40	ABEB	
O=C1OCC[C@@]12CO2	32302871	NEQGXDSEGXGESP-RXMQYKEDSA-N	114.100	-0.298	30	40	ABEB	
C=CCNC(=O)CCN	11755111	KTUZMPFSODIIPV-UHFFFAOYSA-N	128.175	-0.363	30	40	ABEB	
O=S1(=O)CC/C(=N/O)C1	12371992	DUTLZLJKFPZPQQ-PLNGDYQASA-N	149.171	-0.365	30	40	ABEB	
CC(C)NC(=O)[C@H](N)C#N	96125918	AHAXVIFRWMORNJ-RXMQYKEDSA-N	141.174	-0.638	30	40	ABEB	
CC1(C)[C@@H](C(N)=O)C(=O)N[C@@]1(C)C#N	490368	GYIFRFWHHWJIRM-CDUCUWFYSA-N	195.222	-0.474	30	40	ABEB	biogenic
CN(C)C(=N\O)/C(=N/O)N(C)C	104277073	DJBGDNBFQRRQCX-SFECMWDFSA-N	174.204	-0.315	30	40	ABEB	
CNCC/C(N)=N/O	66111297	PHRUWATXNWJXMZ-UHFFFAOYSA-N	117.152	-0.658	30	40	ABEB	
C=C[C@H](N)CC(=O)O	72481790	JWDXWYBYQUVMMD-BYPYZUCNSA-N	115.132	-0.026	30	40	ABEB	
OC[C@H](O)[C@@H](S)CS	33640715	LHOLVWOLWSNGKW-IMJSIDKUSA-N	154.256	-0.432	30	40	ABEB	
O=C(O)C1=CNCCC1=O	104247555	IHDJOMHVIQMORY-UHFFFAOYSA-N	141.126	-0.483	30	40	ABEB	
COCC#CCN1CCOCC1	19594289	SSFDOPMBUBSOQM-UHFFFAOYSA-N	169.224	-0.032	30	40	ABEB	
C/C=C/C1=CC(=O)[C@H](O)[C@@H]1O	95549578	MHOOPNKRBMHHEC-TZIBCRCASA-N	154.165	-0.207	30	40	ABEB	biogenic
O=C(NO)[C@H]1CCCO1	19442538	AYRDPCLRCMEWFD-SCSAIBSYSA-N	131.131	-0.329	30	40	ABEB	
C=CCNC(=O)CN1CCN(C)CC1	22585651	IVAKWLRTWUHDEY-UHFFFAOYSA-N	197.282	-0.464	30	40	ABEB	
C=C[C@H](O)[C@H]1CO1	33835200	YYUNQECXARGEAQ-CRCLSJGQSA-N	100.117	-0.068	30	40	ABEB	
N#CCOCCN	51864471	PVGKLOVLJVCBCB-UHFFFAOYSA-N	100.121	-0.515	30	40	ABEB	
CN1[C@@H](C=O)CC[C@@H]1C=O	242522382	IPXNFHLGJHWNKE-RNFRBKRXSA-N	141.170	-0.153	30	40	ABEB	
CN(C)C(=O)[C@H]1CCCN1C[C@H]1CO1	252486955	PPTYKBQNJFRSPC-DTWKUNHWSA-N	198.266	-0.062	30	40	ABEB	
N#CCCS(=O)(=O)O	1586433	IEDUQDJAJCRCHF-UHFFFAOYSA-N	135.144	-0.212	30	40	ABEB	
COC(=O)/C(C(C)=O)=C(\C)N	106394082	UBEIPZXQGLFASB-GQCTYLIASA-N	157.169	-0.019	30	40	ABEB	
C[C@H]1NCC(=O)N1O	29208374	KLVPTGDBRLOERX-VKHMYHEASA-N	116.120	-0.847	30	40	ABEB	
C#CCNC(=O)N(C)C	82375554	NABKXCLVIQJWTD-UHFFFAOYSA-N	126.159	-0.109	30	40	ABEB	
C[C@H](C#N)NC(=O)N[C@H](C)C(N)=O	1587787	ZOPFEBXTOAWHCN-RFZPGFLSSA-N	184.199	-0.929	30	40	ABEB	
C[N+]1(C)C[C@H](O)C[C@@H]1C(=O)O	4081019	MUNWAHDYFVYIKH-PHDIDXHHSA-O	160.193	-0.719	30	40	ABEB	endogenous,in-man
O=C(CCS)OC[C@@H](O)CO	5113752	YTARCXSUNGADNU-YFKPBYRVSA-N	180.225	-0.797	30	40	ABEB	
C#CCNC(=O)C=C	36334249	YGMMGFRCYBLJST-UHFFFAOYSA-N	109.128	-0.078	30	40	ABEB	
C[C@](C#N)(CO)/N=N/[C@](C)(C#N)CO	16951355	VUDVPVOIALASLB-HGMXGGQGSA-N	196.210	-0.012	30	40	ABEB	
C#CC[C@@H](N)C(=O)OCC	34596248	KDXHMSSQTZYIIZ-ZCFIWIBFSA-N	141.170	-0.100	30	40	ABEB	
N#CCN1CC[C@@H](O)C1	61709124	ZJKMVVGNSMLLAV-ZCFIWIBFSA-N	126.159	-0.423	30	40	ABEB	
C=CCn1nncc1CO	62289257	CUXCNHKBBDHITJ-UHFFFAOYSA-N	139.158	-0.044	30	40	ABEB	
CCS(=O)(=O)[C@H]1C[C@]1(C#N)CO	217964720	PNXOESANRMPWEB-BQBZGAKWSA-N	189.236	-0.304	30	40	ABEB	
COC(=O)C1=CNC(=O)CC1=O	100010040	PZIPBAFQWMJRFE-UHFFFAOYSA-N	169.136	-0.868	30	40	ABEB	
CC[C@@]1(C=O)C(=O)NC(=O)N1C	2041863	AGVVNQQATAIRJH-SSDOTTSWSA-N	170.168	-0.484	30	40	ABEB	
C#C[C@@H](N)[C@@H]1CCOC1	83947751	SUUCMNLDMJTMRS-RNFRBKRXSA-N	125.171	-0.017	30	40	ABEB	in-vitro
C=C(NC(C)=O)C(=O)CCC(N)=O	1606418	DVMKENULKFKEFR-UHFFFAOYSA-N	184.195	-0.529	30	40	ABEB	
O=c1[nH]nc(CS)[nH]1	12558729	VVVKMBYFOGNRRU-UHFFFAOYSA-N	131.160	-0.472	30	40	ABEB	
O=CCn1ccc([N+](=O)[O-])n1	2537476	XFYJKWATCQHSCY-UHFFFAOYSA-N	155.113	-0.010	30	40	ABEB	
Cc1[nH]nc(/C(N)=N\O)c1N	4621554	LWNOFOALGFRCPC-UHFFFAOYSA-N	155.161	-0.605	30	40	ABEB	
N#CCNC(=O)Cn1cc(N)cn1	19810615	BPFNSCTVHROGMK-UHFFFAOYSA-N	179.183	-0.895	30	40	ABEB	
C[C@H](N)[C@@H](C#N)C(N)=S	66323311	REJBMKMSTYYIIN-IUYQGCFVSA-N	143.215	-0.241	30	40	ABEB	
N#Cc1n[nH]nc1Nc1nonc1N	1304663	GIERKPPQUHIPBL-UHFFFAOYSA-N	192.142	-0.615	30	40	ABEB	
O=C(CCS)OC[C@H](O)CO	5113741	YTARCXSUNGADNU-RXMQYKEDSA-N	180.225	-0.797	30	40	ABEB	
CCS(=O)(=O)[C@@H](CO)/C(C)=N\O	96524701	PGMBLORPEABXOP-ZHURGCMGSA-N	195.240	-0.368	30	40	ABEB	
C#CCCNS(=O)(=O)N(C)C	69792053	GEPXOFBWESZNJU-UHFFFAOYSA-N	176.241	-0.594	30	40	ABEB	
Cn1cc(/C=N/O)nn1	72220882	RIALIYPLKPHCAX-GORDUTHDSA-N	126.119	-0.377	30	40	ABEB	
Cc1cc(C(=O)NC[C@H]2CO2)nn1C	95096799	IRFQLVUQYCGPNG-ZETCQYMHSA-N	195.222	-0.143	30	40	ABEB	
CS(=O)(=O)[C@H]1CC[C@@](N)(C#N)C1	217934478	JWGHHSGPIHXRHH-BQBZGAKWSA-N	188.252	-0.195	30	40	ABEB	
N/C(S)=N/N=C(/N)S	3875954	KCOYHFNCTWXETP-UHFFFAOYSA-N	150.232	-0.610	30	40	ABEB	in-vitro
O=C(O)C[n+]1ccc(C(=O)O)cc1	5670289	QGXSOZPDTNGUGP-UHFFFAOYSA-O	182.155	-0.243	30	40	ABEB	
CCCN/C(N)=N/C#N	5810833	QIGXZTUCWRZELB-UHFFFAOYSA-N	126.163	-0.218	30	40	ABEB	
C#CCn1cncn1	3207447	OWTQLHQOGZTHRW-UHFFFAOYSA-N	107.116	-0.089	30	40	ABEB	in-vitro
N/C(CC1(CO)CC1)=N\O	83856355	FMTRJZLHHWJOBN-UHFFFAOYSA-N	144.174	-0.105	30	40	ABEB	
CCC(=O)C(=O)ON1C(=O)CCC1=O	217887566	WDKGSCWQABZKIX-UHFFFAOYSA-N	199.162	-0.427	30	40	ABEB	
CC(C)[C@H]1COC[C@@](C#N)(CO)N1	306145361	CKFBBXCLEOLHMF-RKDXNWHRSA-N	184.239	-0.115	30	40	ABEB	
CS(=O)(=O)OC1CCNCC1	59286077	IRWXYFWBGITFAG-UHFFFAOYSA-N	179.241	-0.285	30	40	ABEB	in-vitro
CCOC(=O)[C@@H](C#N)S(C)(=O)=O	2033532	LKHQLXFWSXMARE-RXMQYKEDSA-N	191.208	-0.514	30	40	ABEB	
Cn1cc(C(=O)NC[C@@H]2CO2)cn1	95096788	WTWWEUIEDGGBTH-SSDOTTSWSA-N	181.195	-0.451	30	40	ABEB	
N#CCN1CC[C@@H](C(=O)O)CC1=O	575447536	YLNOOHSGOLFOGS-ZCFIWIBFSA-N	182.179	-0.167	30	40	ABEB	
N#C[C@@H]1CC[C@@H](N)NC1	2060989880	FUDJBMNHHVCIEY-WDSKDSINSA-N	125.175	-0.206	30	40	ABEB	
C=C(C[C@@H](N)C(=O)O)C(=O)O	4557037	RCCMXKJGURLWPB-SCSAIBSYSA-N	159.141	-0.571	30	40	ABEB	endogenous,in-man
Cn1ccc(C(=O)NO)n1	96527706	PZXJLEOHDQNHGO-UHFFFAOYSA-N	141.130	-0.461	30	40	ABEB	
C#CC[C@@H](O)CN	84991357	ZVZGGDQXPNJDCH-RXMQYKEDSA-N	99.133	-0.671	30	40	ABEB	in-vitro
N#CC1(C#N)C[C@]1(C#N)C(N)=O	15080275	UUQTVALIVPDXHM-ZETCQYMHSA-N	160.136	-0.581	30	40	ABEB	
O=C1C=C(C(=O)O)N=C(C(=O)O)C1	63339321	WWUNWSVEUXGWJU-UHFFFAOYSA-N	183.119	-0.547	30	40	ABEB	
O=C1C=C(O)/C(=N/O)C=C1NO	16137435	QPRDQQVOOZSJIK-XBXARRHUSA-N	170.124	-0.296	30	40	ABEB	
C#CCCNC(N)=O	69790680	BDECZLPVYUSXBL-UHFFFAOYSA-N	112.132	-0.322	30	40	ABEB	
CCO/N=C(/C)C(N)=O	5574064	DDUMKPVRJMUHLZ-DAXSKMNVSA-N	130.147	-0.116	30	40	ABEB	
CCNC(=O)C#CC(=O)NCC	1763194	AAHUADQYRSMRMP-UHFFFAOYSA-N	168.196	-0.738	30	40	ABEB	
Cc1cccc2[n+]1CC(=O)NN2C	2029241	WRTGEGPFZNKMIT-UHFFFAOYSA-O	178.215	-0.236	30	40	ABEB	
Cc1cc(C)nc(N=C(N)N)n1	19707862	CUSNPMCDQADZTD-UHFFFAOYSA-N	165.200	-0.002	30	40	ABEB	
O=C(O)/C(Cc1c[nH]nn1)=N\O	29589874	PMFKQZGFOMVNMB-YWEYNIOJSA-N	170.128	-0.738	30	40	ABEB	in-vitro
C#CC[C@@H](N)C=O	80641054	RVRJBLBDUUHNFA-RXMQYKEDSA-N	97.117	-0.464	30	40	ABEB	
C=C(CC(=O)O)[C@@H](N)C(=O)O	1591538	OWIOLRLBBLWATG-RXMQYKEDSA-N	159.141	-0.571	30	40	ABEB	
C=CCN1C(=O)C[C@@H](OC(C)=O)C1=O	5016570	UOIJBNMZBLNOFH-SSDOTTSWSA-N	197.190	-0.137	30	40	ABEB	
OC[C@@H]1C[C@H]2O[C@@H]1[C@H]1O[C@H]21	103881260	OKTMPAIXVWGVLT-PJEQPVAWSA-N	142.154	-0.467	30	40	ABEB	
CN[C@H](C)C/C(N)=N\O	70603428	CSUXTZGNDUZGNF-SCSAIBSYSA-N	131.179	-0.269	30	40	ABEB	
C[C@@H]1OC(=O)/C(=C\N(C)C)C1=O	1582493	IGLMBQZKHYREAW-YIWIKUPCSA-N	169.180	-0.054	30	40	ABEB	
C[C@@H](O)COCC#CCN(C)C	5528897	NJFOBBFAEXLBGY-SECBINFHSA-N	171.240	-0.051	30	40	ABEB	
CC(C)/C=N/N=C(N)N	5962420	BJZSFJWCWUWQQS-FPYGCLRLSA-N	128.179	-0.098	30	40	ABEB	
CCOC(=O)[C@H](N)CS	19943817	YVKSGVDJQXLXDV-SCSAIBSYSA-N	149.215	-0.193	30	40	ABEB	in-vitro
C1O[C@H]1CN1CCN(C[C@@H]2CO2)CC1	22851015	XNWUTCRFGMBUOP-AOOOYVTPSA-N	198.266	-0.598	30	40	ABEB	
Cn1nccc1C(=O)NO	61665561	KUIIPKFZCXODSY-UHFFFAOYSA-N	141.130	-0.461	30	40	ABEB	
N=C(N)N/C(N)=N/Cc1cccnc1	19912793	CTYUWKYCBDZVOI-UHFFFAOYSA-N	192.226	-0.621	30	40	ABEB	
CC[C@H](N)C/C(N)=N\O	70603417	DNQNQCLRWRMPES-BYPYZUCNSA-N	131.179	-0.140	30	40	ABEB	
N#Cc1c(Cl)nc(N)[nH]c1=O	39392158	MCXNJBLPLAZMEY-UHFFFAOYSA-N	170.559	-0.123	30	40	ABEB	
C#CCOC1CNC1	42769748	YTHBQEARYRWYJP-UHFFFAOYSA-N	111.144	-0.392	30	40	ABEB	in-vitro
N=C(N)[C@@H]1CN(CC=O)C(=O)N=C1O	73330798	HYPFDPGVBLOTGP-BYPYZUCNSA-N	198.182	-0.870	30	40	ABEB	
O=[N+]([O-])N=C1NCCCN1	31924332	QCUYQFCGLUFRPG-UHFFFAOYSA-N	144.134	-0.883	30	40	ABEB	
COCCNCC/C(N)=N/O	66111295	JKFKGJMWUXDCRI-UHFFFAOYSA-N	161.205	-0.641	30	40	ABEB	
C=CCN1CCO[C@H](CN)C1	11885735	GXWHECHKQXAKIR-MRVPVSSYSA-N	156.229	-0.168	30	40	ABEB	
N#Cc1ncnc(N)c1N	34333879	IPRGZHYBHWEXJV-UHFFFAOYSA-N	135.130	-0.487	30	40	ABEB	
C#CCNC1CS(=O)(=O)C1	306664055	RMLGYXYKRQVILA-UHFFFAOYSA-N	159.210	-0.994	30	40	ABEB	
N#Cc1nc[nH]c1O	5605530	WMJORRSQKXCYDF-UHFFFAOYSA-N	109.088	-0.013	30	40	ABEB	
C1O[C@@H]1CN1CCN(C[C@@H]2CO2)CC1	19365267	XNWUTCRFGMBUOP-NXEZZACHSA-N	198.266	-0.598	30	40	ABEB	
C#CCCNC(=O)NCCOC	70640804	UXAZYXHDLIBVTQ-UHFFFAOYSA-N	170.212	-0.045	30	40	ABEB	
CO[C@H]1O[C@H](OC)[C@@H](C#N)[C@@H]1O	217702510	QLHMNQHIGWCKCH-AXMZGBSTSA-N	173.168	-0.538	30	40	ABEB	
C=CCO[C@@H]1CS(=O)(=O)C[C@H]1O	3098909	FOPJSWUFDQDSJJ-RNFRBKRXSA-N	192.236	-0.653	30	40	ABEB	
CC1=NNC(=O)[C@@H]1/C=N/O	100925887	DAYGIUIWSBPBJU-BPWSCZNPSA-N	141.130	-0.432	30	40	ABEB	
Cn1ccc(C#CC(=O)O)n1	72339522	NRMQEJDZSIUKIU-UHFFFAOYSA-N	150.137	-0.144	30	40	ABEB	
N#CC1(S(N)(=O)=O)CC1	97757742	FEVQHSPHSYONQD-UHFFFAOYSA-N	146.171	-0.669	30	40	ABEB	
C[C@@](C#N)(CO)/N=N/[C@](C)(C#N)CO	16951354	VUDVPVOIALASLB-ZKYGQHGUSA-N	196.210	-0.012	30	40	ABEB	
C=CCOC[C@H](O)CN	2042087	CBTJEAMLAOXIEA-ZCFIWIBFSA-N	131.175	-0.491	30	40	ABEB	
CN(CCC#N)C(N)=O	2172614	ALWVUKUHYRPCOB-UHFFFAOYSA-N	127.147	-0.089	30	40	ABEB	
COCCOCC/C(N)=N/O	19429917	DMRNCUHCQFZYHY-UHFFFAOYSA-N	162.189	-0.214	30	40	ABEB	
C=CCNC(=O)COC	70223184	NEICLNQEQYIEGK-UHFFFAOYSA-N	129.159	-0.065	30	40	ABEB	
CO/N=C1/CNCC12CN(C)C2	140908936	YTDXZTGWYRLRIF-YFHOEESVSA-N	169.228	-0.476	30	40	ABEB	
OCCN/N=C/c1ccncc1	1724279	WPIOOOVHWOWDKA-YRNVUSSQSA-N	165.196	-0.003	30	40	ABEB	
COC(=O)[C@@H]1O[C@@H]1[C@H]1O[C@H]1C	4777877	QMCUEOPFERTFEQ-UNTFVMJOSA-N	158.153	-0.286	30	40	ABEB	
N#CCCN1CC(O)C1	70841407	SZRNVFWGXUAHBI-UHFFFAOYSA-N	126.159	-0.423	30	40	ABEB	
C(=N/c1nc[nH]n1)\Nc1nc[nH]n1	1699237	GYILYOVPWCLOJW-UHFFFAOYSA-N	178.159	-0.305	30	40	ABEB	
C=C(C)C(=O)OCCS(=O)(=O)O	1995148	PRAMZQXXPOLCIY-UHFFFAOYSA-N	194.208	-0.007	30	40	ABEB	
C[n+]1cccc(CNC(=O)/C=N\O)c1	13119649	PQSNZSXNLIUOCM-UHFFFAOYSA-O	194.214	-0.413	30	40	ABEB	
O=C[C@H]1CCNC1	72203595	KDOLGICVVPEEHO-YFKPBYRVSA-N	99.133	-0.205	30	40	ABEB	
CS(=O)(=O)[C@H]1C[C@]1(C#N)CO	217955341	YDEILFGJIUGEGO-WDSKDSINSA-N	175.209	-0.694	30	40	ABEB	
CC(=O)[C@@H](C#N)C(=N)NN	5186643	OOBGIDNQNYHGPN-SCSAIBSYSA-N	140.146	-0.844	30	40	ABEB	
COCCn1cc(C#CC(=O)O)cn1	72209898	IYFGPNFJGHJHNZ-UHFFFAOYSA-N	194.190	-0.034	30	40	ABEB	
N#Cc1ncccc1S(N)(=O)=O	98095551	NPUOFVWWYNEZCB-UHFFFAOYSA-N	183.192	-0.399	30	40	ABEB	in-vitro
CC[C@H](O)C#CC(=O)OC	5226362	GMESNUCOCRRYJV-LURJTMIESA-N	142.154	-0.066	30	40	ABEB	
O=C1C=C2C[C@H](C(=O)O)NC2=CC1=O	30729413	VJNCICVKUHKIIV-ZCFIWIBFSA-N	193.158	-0.605	30	40	ABEB	endogenous,in-man
NC(=S)/N=C/N1CCOCC1	16138174	PCKYSXNRZNCSRU-VMPITWQZSA-N	173.241	-0.410	30	40	ABEB	
NC(=S)N/N=C1/CCOC1=O	36559000	BTMJOWBDJMQSCL-CLTKARDFSA-N	173.197	-0.878	30	40	ABEB	
NC(N)=N/N=C/c1cccnc1	6536456	KWJSSCKJCBWHFU-VZUCSPMQSA-N	163.184	-0.311	30	40	ABEB	
O=C1C=CN[C@H]2C(=O)C=CN[C@@H]12	5372921	CSDOFISBOJSDKO-YUMQZZPRSA-N	164.164	-0.904	30	40	ABEB	
NC(=S)N/N=C1\CSC(=O)N1	18157680	CXXCDEWRGVFOFD-UHFFFAOYSA-N	190.253	-0.411	30	40	ABEB	
C[C@@H](O)C[C@@H]([C@H](O)C=O)N(C)C	104117718	VTJCSBJRQLZNHE-GJMOJQLCSA-N	175.228	-0.753	30	40	ABEB	
C/C(CCO)=N\NC(N)=S	4887078	YVSVACHPRHKOBL-QPJJXVBHSA-N	161.230	-0.422	30	40	ABEB	
C#CCOC[C@H]1CNC(=S)O1	6360327	GRCXRCCKFVZMAP-ZCFIWIBFSA-N	171.221	-0.091	30	40	ABEB	
C[C@@H](N)CC(=O)NO	4809164	QMFFTUKBEIKMFT-GSVOUGTGSA-N	118.136	-0.771	30	40	ABEB	
C#CCNC(=O)c1ccc(=O)[nH]c1	20302834	QAYNCAVBQFKTOO-UHFFFAOYSA-N	176.175	-0.262	30	40	ABEB	in-vitro
N#CCN(CC#N)CC#N	19518339	LJAIDEYQVIJERM-UHFFFAOYSA-N	134.142	-0.141	30	40	ABEB	
Cc1cccnc1/C(N)=N/N	39050434	XEIPVJRVSCXBKP-UHFFFAOYSA-N	150.185	-0.031	30	40	ABEB	in-vitro
N#C[C@@H](N)c1nnc2n1CCC2	72206967	ALDAXCKUHUEZKL-RXMQYKEDSA-N	163.184	-0.252	30	40	ABEB	
N#Cc1cnn(CC(=O)O)c1	96526491	TYWNVQLIGQBNKO-UHFFFAOYSA-N	151.125	-0.161	30	40	ABEB	in-vitro
C#CCn1ncnn1	199620486	SVPCEWQBMZNDQM-UHFFFAOYSA-N	108.104	-0.694	30	40	ABEB	
C[C@@H](C#N)C[C@@H](N)C(=O)O	13355539	SEZZPFFVJITYEI-RFZPGFLSSA-N	142.158	-0.052	30	40	ABEB	
N#Cc1ccn(CO)n1	59788760	YIUQAFDLTAANDL-UHFFFAOYSA-N	123.115	-0.295	30	40	ABEB	in-vitro
Cn1cncc1S(=O)(=O)CC#N	6828371	CPPQHWNBJDNHEC-UHFFFAOYSA-N	185.208	-0.283	30	40	ABEB	
N#C[C@H]1CN1	31374883	PGZUFTROELAOMP-VKHMYHEASA-N	68.079	-0.518	30	40	ABEB	
C=C[C@@H]1CS(=O)(=O)C[C@H]1O	96532865	XWASPEJWMSEZMJ-PHDIDXHHSA-N	162.210	-0.422	30	40	ABEB	
COC[C@H](O)CC#N	6385428	VINMGQFONSAFIQ-RXMQYKEDSA-N	115.132	-0.093	30	40	ABEB	
C=NCC(N)=S	1410603	RVKXSIICZLNYQK-UHFFFAOYSA-N	102.162	-0.027	30	40	ABEB	
N#CC1(C#N)CNC1	616567967	OYWMIKQBHQELLS-UHFFFAOYSA-N	107.116	-0.377	30	40	ABEB	
N#C[C@H]1CC(F)(F)CN1C(=O)CN	213622899	ODLIQCDOZZZLSR-RXMQYKEDSA-N	189.165	-0.295	30	40	ABEB	
CN1CCN(C[C@@H]2CO2)CC1	22214407	HUPJJZNDTARPJL-MRVPVSSYSA-N	156.229	-0.367	30	40	ABEB	in-vitro
NC(=O)CCS	31297784	JLSJEUQOXVVCPN-UHFFFAOYSA-N	105.162	-0.208	30	40	ABEB	
C=CCNC(=O)CC(=N)N	217739659	KNXKBRLYSRRGEW-UHFFFAOYSA-N	141.174	-0.385	30	40	ABEB	
N#Cc1c(OCCO)n[nH]c1N	12505952	OFVVLLBVZJIOST-UHFFFAOYSA-N	168.156	-0.765	30	40	ABEB	in-vitro
CN1CCN(CC=O)CC1	48231366	HTALWDRNRKAFMF-UHFFFAOYSA-N	142.202	-0.567	30	40	ABEB	
C#CC(=O)N(C)C	78456619	NYABMBZLFIIBCU-UHFFFAOYSA-N	97.117	-0.292	30	40	ABEB	
Cn1cnnc1SCC#CCO	4704615	AMHWXTKGXHLPQV-UHFFFAOYSA-N	183.236	-0.097	30	40	ABEB	
C[C@H](O)COCC#CCN(C)C	5527849	NJFOBBFAEXLBGY-VIFPVBQESA-N	171.240	-0.051	30	40	ABEB	
C=CCNC(=O)CN	11956592	JDQBJMHNGNZBIO-UHFFFAOYSA-N	114.148	-0.753	30	40	ABEB	in-vitro
CS(=O)(=O)C1(C=O)CCOCC1	217927157	IBDBRTQMIJERNC-UHFFFAOYSA-N	192.236	-0.221	30	40	ABEB	
C=CCNC(=O)C(=O)NCCC	3072885	BJGXPTKAMFRZIA-UHFFFAOYSA-N	170.212	-0.185	30	40	ABEB	
N#CCN1CCC[C@H](C(N)=O)C1	19434912	USSNWAWAEPJOAO-ZETCQYMHSA-N	167.212	-0.293	30	40	ABEB	
N#CCCS(N)(=O)=O	38136969	LQVQJTDKXVPNIL-UHFFFAOYSA-N	134.160	-0.811	30	40	ABEB	in-vitro
N#CC1(N)CCNCC1	40695119	YRQZAUSIVGMFNN-UHFFFAOYSA-N	125.175	-0.409	30	40	ABEB	
CN(C)C(=N\O)/C(=N\O)N(C)C	18207792	DJBGDNBFQRRQCX-CGXWXWIYSA-N	174.204	-0.315	30	40	ABEB	
CC(C)/N=C(/N)NC(=N)N	1586440	UBBHRFLEDZWRNR-UHFFFAOYSA-N	143.194	-0.807	30	40	ABEB	
C1COB([C@H]2CCOC2)OCCN1	195813351	MRXQCXCVLUDHED-QMMMGPOBSA-N	185.032	-0.099	30	40	ABEB	
C#CCOC(=O)CCN1CC1	1667863	KNWBKQSCXNUGNW-UHFFFAOYSA-N	153.181	-0.132	30	40	ABEB	
N#Cc1nonc1C#N	4343214	BTZCEZGZARPAIA-UHFFFAOYSA-N	120.071	-0.187	30	40	ABEB	
CC(=O)O/N=C(/N)c1ncon1	13633639	RHUQLVRCVLEGFF-UHFFFAOYSA-N	170.128	-0.747	30	40	ABEB	
CC(/C=N/N)=N\N	18208694	JCTZSFOYDBIPRW-YPCIICBESA-N	100.125	-0.735	30	40	ABEB	
C#CCOC(=O)CN1CCOCC1	20023346	HVEIHRNUFOSDBW-UHFFFAOYSA-N	183.207	-0.505	30	40	ABEB	
CC1(C)COC[C@@](C#N)(CO)N1	169804193	JSAKJAMEIGNHPQ-MRVPVSSYSA-N	170.212	-0.361	30	40	ABEB	
C=CCNC(=O)c1ccc(=O)n(C)n1	70223128	FCAOHOPLRONFPT-UHFFFAOYSA-N	193.206	-0.304	30	40	ABEB	
C=C[C@@H](N)CC(=O)O	72481791	JWDXWYBYQUVMMD-SCSAIBSYSA-N	115.132	-0.026	30	40	ABEB	
N[C@H](C=O)Cc1cnc[nH]1	2043392	VYOIELONWKIZJS-YFKPBYRVSA-N	139.158	-0.522	30	40	ABEB	endogenous,in-man
C#CCOC[C@H](O)C[n+]1ccccc1	2049888	LYICFSRRRZQWKF-LLVKDONJSA-N	192.238	-0.015	30	40	ABEB	
C[N+]1(CC#N)CC[N+](C)(CC#N)CC1	104170289	RLEDPMCWXCHFQA-UHFFFAOYSA-N	194.282	-0.060	30	40	ABEB	
COCCn1ncc(C#N)c1N	117957572	RAGJERVRBJTUDD-UHFFFAOYSA-N	166.184	-0.017	30	40	ABEB	
O=C(O)CNCCS	4706561	IAICFWDJMWEXAO-UHFFFAOYSA-N	135.188	-0.410	30	40	ABEB	
O=S1(=O)CC/C(=N\O)C1	100018803	DUTLZLJKFPZPQQ-SNAWJCMRSA-N	149.171	-0.365	30	40	ABEB	
N/N=C(/NN)c1ccccc1	5064268	PVSOXVUXWUJKSH-UHFFFAOYSA-N	150.185	-0.230	30	40	ABEB	
C[N+]12CCC[C@H]1C(=O)NCC2	5535329	FFSFIZDBYQDIQD-BYDSUWOYSA-O	155.221	-0.275	30	40	ABEB	
C=CCS(N)(=O)=O	13528724	UNYWISZSMFIKJI-UHFFFAOYSA-N	121.161	-0.539	30	40	ABEB	in-vitro
O=C(CNC(=O)c1ccccc1)NO	31484857	WYFKHRKLNSAEBW-UHFFFAOYSA-N	194.190	-0.078	30	40	ABEB	
C#CCN(C)CCNC(=O)C(C)(C)N	382188041	HHCWYBYOYATMPA-UHFFFAOYSA-N	197.282	-0.595	30	40	ABEB	
C=C[C@](C)(O)CN	26896046	HIZLKTYBQGWVMQ-YFKPBYRVSA-N	101.149	-0.118	30	40	ABEB	
C#C[C@H](C)N1CCNCC1	88243129	PPUDMBQGOXHTRB-QMMMGPOBSA-N	138.214	-0.087	30	40	ABEB	
N#CCSc1n[nH]c(=O)[nH]c1=O	19790345	SFIALOKEFSYKOI-UHFFFAOYSA-N	184.180	-0.926	30	40	ABEB	
O=C(/N=C1/NCCS1)[C@@H]1CCCN1	57340637	LJLLXXWLWXPQFP-LURJTMIESA-N	199.279	-0.043	30	40	ABEB	
O=C1C=C2OCOC2=CC1=O	1592536	LHDOEJNLNVXBJE-UHFFFAOYSA-N	152.105	-0.090	30	40	ABEB	
Cn1nnc([C@@H]2CO2)n1	16382714	LGLIXIFJQCWOJD-VKHMYHEASA-N	126.119	-0.719	30	40	ABEB	
Cn1cncc1/C=N/NC(=S)NN	6720045	BQPZYQGNHJGVSJ-YCRREMRBSA-N	198.255	-0.908	30	40	ABEB	
CNC[C@H](C)/C(N)=N/O	70603425	POECBSYGVLEUSN-BYPYZUCNSA-N	131.179	-0.412	30	40	ABEB	
N#Cc1ccn2c(=O)[nH]nc2c1	73667414	FCCJUFLGMDLTPV-UHFFFAOYSA-N	160.136	-0.106	30	40	ABEB	
N#Cc1ncn(CC(=O)O)c1C#N	85863805	PBZBSLKCNJBXJF-UHFFFAOYSA-N	176.135	-0.289	30	40	ABEB	
O=C1C=C(N2CC2)C(=O)C=C1N1CC1	1661246	RCWJMKCTHJPXJV-UHFFFAOYSA-N	190.202	-0.463	30	40	ABEB	in-vitro
N#CCCNCCC(=O)O	41620071	AEQDMURQYWZFNX-UHFFFAOYSA-N	142.158	-0.036	30	40	ABEB	
CN1CCO[C@H](C#N)C1	71790427	IBCPDVSPWGQWTK-ZCFIWIBFSA-N	126.159	-0.159	30	40	ABEB	in-vitro
CCN(CC)C[C@H](O)C=O	6382403	UUBWXHQORZPYFQ-ZETCQYMHSA-N	145.202	-0.112	30	40	ABEB	
NC(N)=C1C=CC(=O)C=C1	13130120	BWBLXWWPOGDCNA-UHFFFAOYSA-N	136.154	-0.190	30	40	ABEB	in-vitro
N#C[C@@H]1COC[C@@H]1O	80227465	KZVPMNPHZILVPO-UHNVWZDZSA-N	113.116	-0.483	30	40	ABEB	
C#CCN1CCNC1=O	34624883	CJTPKXKFJLIBBK-UHFFFAOYSA-N	124.143	-0.355	30	40	ABEB	in-vitro
C=C1C[C@@H](CO)N(C)C1=O	575440821	JDRCXHXQPIBKMS-LURJTMIESA-N	141.170	-0.234	30	40	ABEB	
C=CCn1cc(C#N)c(=O)n(C)c1=O	168336	VRNHCODZJUFHPG-UHFFFAOYSA-N	191.190	-0.395	30	40	ABEB	
N#CCS(=O)(=O)c1cccc[n+]1[O-]	1584795	AYJJULMTDAPXLI-UHFFFAOYSA-N	198.203	-0.383	30	40	ABEB	
COC[C@@H](O)CS	34257042	ORGQUCCTTDAMOK-SCSAIBSYSA-N	122.189	-0.077	30	40	ABEB	
C=C([C@H]1CO1)S(C)(=O)=O	217757966	HUVSJDQWSFTFMD-RXMQYKEDSA-N	148.183	-0.057	30	40	ABEB	
CO[C@@H]1O[C@@H](CO)[C@@H]2O[C@@H]21	4429902	JUSRGBNWFOHRCD-OMMKOOBNSA-N	146.142	-0.883	30	40	ABEB	
C/C(=N\O)C(=O)NCCCN(C)C	13757649	IZKLBNAQLOUCLG-JXMROGBWSA-N	187.243	-0.096	30	40	ABEB	
N=C(N)[C@H]1CN(CC=O)C(=O)N=C1O	73330794	HYPFDPGVBLOTGP-SCSAIBSYSA-N	198.182	-0.870	30	40	ABEB	
C=CCS(=O)(=O)CC(=O)OC	73648004	OAZNKYGYPUBORY-UHFFFAOYSA-N	178.209	-0.240	30	40	ABEB	
CC/N=C(\N)N/C(N)=N/CC	166016945	CMEIYVWWZREFEM-UHFFFAOYSA-N	157.221	-0.755	30	40	ABEB	
CS(=O)(=O)N1CC(C#N)C1	260211185	SDZKRAPDEPOBAZ-UHFFFAOYSA-N	160.198	-0.599	30	40	ABEB	
C=C[C@@H](O)CN	1665377	VEPSIZZAILVTSD-SCSAIBSYSA-N	87.122	-0.508	30	40	ABEB	in-vitro
CC(=O)C1=C(C)[C@](C)(O)NC1=O	1081395	DHZJIJWGYQXKFT-QMMMGPOBSA-N	169.180	-0.270	30	40	ABEB	
C/C=N/N[C@H]1CCS(=O)(=O)C1	12175090	WOASYPOHAPHGTO-OPRXANKNSA-N	176.241	-0.231	30	40	ABEB	
C#CCN1C(=O)COCC1=O	41654621	VMUXUOCPGUTFBG-UHFFFAOYSA-N	153.137	-0.995	30	40	ABEB	
OCCN/N=C\c1ccncc1	31658856	WPIOOOVHWOWDKA-XFFZJAGNSA-N	165.196	-0.003	30	40	ABEB	
COC[C@]1(C#N)C[C@@H]1S(C)(=O)=O	217956301	YFWFGVRWSVNYLA-NKWVEPMBSA-N	189.236	-0.040	30	40	ABEB	
NNC(=S)N/N=C\c1ccccn1	5103257	IBXLISJRXWYIPG-YHYXMXQVSA-N	195.251	-0.247	30	40	ABEB	
CCO/N=C(\N)c1nonc1N	4091469	QIWHHABRRBRMFO-UHFFFAOYSA-N	171.160	-0.691	30	40	ABEB	
N#Cc1ncon1	83267222	SMAXOZPUQHHUCJ-UHFFFAOYSA-N	95.061	-0.059	30	40	ABEB	
C#CCn1cc([N+](=O)[O-])nn1	39090937	BCPNIQIIDFAIHG-UHFFFAOYSA-N	152.113	-0.181	30	40	ABEB	
Cn1cc(C#CC(=O)O)cn1	72339636	YKMRCTUJGWNAMI-UHFFFAOYSA-N	150.137	-0.144	30	40	ABEB	
O/N=C/c1nc(O)nc2onnc12	102867526	OAVRDTQPIZWBQE-LZCJLJQNSA-N	181.111	-0.474	30	40	ABEB	
C=C(C(=O)O)[C@@H](CC(=O)O)C(=O)O	105151	WOZHZOLFFPSEAM-SCSAIBSYSA-N	188.135	-0.197	30	40	ABEB	biogenic
CN/N=C(/C)N	72266326	DCSHJYJZDMEKSG-UHFFFAOYSA-N	87.126	-0.502	30	40	ABEB	
CO/N=C/NC(=S)/N=C/NOC	3118847	XNLHTTSCIQRCCG-UHFFFAOYSA-N	190.228	-0.370	30	40	ABEB	
CN/C(=N\C#N)SCCO	6691757	RKBLGOIGLWQZRB-UHFFFAOYSA-N	159.214	-0.232	30	40	ABEB	
Cc1cc(C(=O)O)c(=O)n(CC#N)n1	225961339	GBJUKGFBGLNYHH-UHFFFAOYSA-N	193.162	-0.227	30	40	ABEB	
C[N+]1(C)CCOC(=O)C1	1666125	PSCQDZVZGLJLNO-UHFFFAOYSA-N	130.167	-0.380	30	40	ABEB	
CC1(C)OC(=O)C(=NO)C(=O)O1	5963744	SWNMIBMITNARIM-UHFFFAOYSA-N	173.124	-0.347	30	40	ABEB	
C#CCCOS(C)(=O)=O	22066026	APJYYFNGGGLDJF-UHFFFAOYSA-N	148.183	-0.014	30	40	ABEB	
CC/C(=N\NC(N)=S)C(=O)O	16010450	QAUMLWNGJDDTGX-XVNBXDOJSA-N	175.213	-0.330	30	40	ABEB	
C[N+]1=C2C=C(O)C(=O)C=C2[C@H](O)C1	101271606	RPHLQSHHTJORHI-SECBINFHSA-O	180.183	-0.605	30	40	ABEB	
N#CC1(C(=O)O)CCNCC1	83137586	ASKVGCJHTNRTQO-UHFFFAOYSA-N	154.169	-0.036	30	40	ABEB	
O=C(C=C1NCCN1)C1CC1	103584607	PIJIYQBQGXWHCT-UHFFFAOYSA-N	152.197	0.000	30	40	ABEB	
NC(N)=C1C(=O)CCC1=O	408712683	HVXSSMLJOLRAMC-UHFFFAOYSA-N	140.142	-0.953	30	40	ABEB	
COC[C@](C)(N)C#N	45209299	ZCDCBMIBQMEIQA-RXMQYKEDSA-N	114.148	-0.126	30	40	ABEB	in-vitro
C#CC[C@@H]1NC(=O)NC1=O	98095465	DGBBEOKBIXFOPB-BYPYZUCNSA-N	138.126	-0.782	30	40	ABEB	in-vitro
C/C(N)=N/CCC1CS(=O)(=O)C1	306198244	YHSWJAYSLGWUBW-UHFFFAOYSA-N	190.268	-0.202	30	40	ABEB	
C#CCOC(=O)C=[N+]=[N-]	5940572	ZCMNBAFKLFHXOE-UHFFFAOYSA-N	124.099	-0.537	30	40	ABEB	
C#CCNC1CCNCC1	38040460	OLUSMJNIPLCWBR-UHFFFAOYSA-N	138.214	-0.039	30	40	ABEB	
C1CN(CCOC[C@@H]2CO2)CCO1	95095882	STKPOFHDVPPKEF-SECBINFHSA-N	187.239	-0.266	30	40	ABEB	
O/N=C1/CCn2cnnc21	110749931	XHSFCZDRIBANNY-YWEYNIOJSA-N	138.130	-0.140	30	40	ABEB	
Cn1ncnc1/C=N/O	238553256	WEPGNDVKRLIGJQ-FARCUNLSSA-N	126.119	-0.377	30	40	ABEB	
CS(=O)(=O)[C@H]1CC1(C#N)C#N	217954528	NGWIUEOSKCMJQI-YFKPBYRVSA-N	170.193	-0.163	30	40	ABEB	
O=C(O)[C@H]1CC(=O)N(O)C1	104705288	GQLQFYRRHGNPLR-VKHMYHEASA-N	145.114	-0.691	30	40	ABEB	
C#CCCN(CC(=O)O)CC(=O)O	82503014	WOMRRVDUIDZYDY-UHFFFAOYSA-N	185.179	-0.519	30	40	ABEB	
N#C[C@H]1OB(O)c2ccccc21	195770950	BJNNBQATNNLVSS-MRVPVSSYSA-N	158.953	-0.031	30	40	ABEB	
N#CCS(=O)(=O)O	45008132	QMJWCTXTDYGKKZ-UHFFFAOYSA-N	121.117	-0.602	30	40	ABEB	
C#CCN1CCNCC1=O	82473435	VCKBIHFIJZFNKN-UHFFFAOYSA-N	138.170	-0.949	30	40	ABEB	in-vitro
C#CCNC(=O)CC(=O)O	50916091	HSXLJRBCTYRAMJ-UHFFFAOYSA-N	141.126	-0.790	30	40	ABEB	in-vitro
N#Cc1cnn2c(O)nc(S)nc12	98181672	HCEIUSVSYUEJQC-UHFFFAOYSA-N	193.191	-0.010	30	40	ABEB	
CN1C[C@@H](C#N)C(=O)C1=O	5599954	GEGFGRKJMFGDLJ-SCSAIBSYSA-N	138.126	-0.833	30	40	ABEB	
Cn1ncc(N)c1C(=O)NO	6707089	AFAMTIIZDQZGCB-UHFFFAOYSA-N	156.145	-0.879	30	40	ABEB	
N#Cc1cn(CC(N)=O)nc1[N+](=O)[O-]	20428722	XKLPSJJUGULJMG-UHFFFAOYSA-N	195.138	-0.852	30	40	ABEB	
O=C(O)/C=C\C(=O)/C=C/C(=O)O	33364673	FORGRSMNOFWNBO-HSFFGMMNSA-N	170.120	-0.163	30	40	ABEB	
N#Cc1c(N)nc2nonc2c1N	4343049	GNPUBFWBAFKWBY-UHFFFAOYSA-N	176.139	-0.346	30	40	ABEB	
NC(=S)N/N=C\c1cc[n+]([O-])cc1	43761433	MMYRYSLKFNMDHQ-UITAMQMPSA-N	196.235	-0.513	30	40	ABEB	
COC(=O)CC/C([N+](=O)[O-])=[N+](\[O-])O	95116267	BILUUBFONLQIRJ-UHFFFAOYSA-N	192.127	-0.486	30	40	ABEB	
C=CCn1c(NC)cc(=O)n(C)c1=O	202758	QPVLGHKPCXACPD-UHFFFAOYSA-N	195.222	-0.225	30	40	ABEB	
C#CCN(CC(N)=O)C1CCNCC1	37470330	PBLVKHOPIXEGJM-UHFFFAOYSA-N	195.266	-0.841	30	40	ABEB	
CNC(=O)C1=CN=CCC1=O	102237297	UNNFOXHRSCQPKX-UHFFFAOYSA-N	152.153	-0.340	30	40	ABEB	
C[C@@H]1COS(=O)(=O)C1	4706053	KZDZUPGTYYIAAV-SCSAIBSYSA-N	136.172	-0.018	30	40	ABEB	
CC(=O)C/C(C)=N/N=C(N)N	5287864	ZOSGPLHYHIWSQT-RUDMXATFSA-N	156.189	-0.385	30	40	ABEB	
CN/C(=N\O)c1nonc1N	13477019	IMMPEVNMLQWRBF-UHFFFAOYSA-N	157.133	-0.993	30	40	ABEB	
O=C(NO)[C@@H]1CCCO1	19442536	AYRDPCLRCMEWFD-BYPYZUCNSA-N	131.131	-0.329	30	40	ABEB	
CN/C(=C\[N+](=O)[O-])NCCS	21984207	JZCXCGRGVDXRDQ-SNAWJCMRSA-N	177.229	-0.199	30	40	ABEB	
COCCN(C)C[C@H]1CO1	42459136	OPVYLLPAXZPCKX-ZETCQYMHSA-N	145.202	-0.037	30	40	ABEB	in-vitro
N/N=C(\N)CCCCC/C(N)=N/N	4203866	SSGMUQSPDITXAD-UHFFFAOYSA-N	186.263	-0.601	30	40	ABEB	
CNC(=O)C[N+](=O)[O-]	101696866	RXGDLJRIJKYANC-UHFFFAOYSA-N	118.092	-0.991	30	40	ABEB	in-vitro
C#C[C@@H]1C[C@]1(N)C(=O)OC	219170909	KIZQEQVTLMGRAH-IYSWYEEDSA-N	139.154	-0.490	30	40	ABEB	
Cc1nn(CCO)c(=O)c(C#N)c1C	1585088	AOLNKBOXMPQNJS-UHFFFAOYSA-N	193.206	-0.276	30	40	ABEB	
C[C@@H]1CC(N)=N[C@@H]1C(=O)NCCC#N	1757505	XYWBSIAJYOKIDY-SVRRBLITSA-N	194.238	-0.218	30	40	ABEB	
O=C(NO)C(=O)NCc1ccccc1	4809100	OIJWGZHQJSAZDM-UHFFFAOYSA-N	194.190	-0.192	30	40	ABEB	
O=C1C=CC2(C=C1)OCC(=O)O2	1585857	XNHHFDKEDIVWGW-UHFFFAOYSA-N	166.132	-0.049	30	40	ABEB	
CC(=O)/C=C1/NCCNC1=O	5377933	VKQRKAVTUGHVNW-GQCTYLIASA-N	154.169	-0.821	30	40	ABEB	
NC(=S)N/N=C1\CCOC1=O	101322894	BTMJOWBDJMQSCL-XVNBXDOJSA-N	173.197	-0.878	30	40	ABEB	
Cc1nc(/C(N)=N/O)no1	4141955	QGZYQAUPWRSUGV-UHFFFAOYSA-N	142.118	-0.527	30	40	ABEB	
C[N+]12CCC[C@@H]1C(=O)NCC2	5535328	FFSFIZDBYQDIQD-PVSHWOEXSA-O	155.221	-0.275	30	40	ABEB	
C/N=C(\N)n1cccn1	72283907	QQYNNHMXMDLMHU-UHFFFAOYSA-N	124.147	-0.324	30	40	ABEB	
O=C(NO)c1cnccn1	4429661	NCTRNIMTEYFJEG-UHFFFAOYSA-N	139.114	-0.404	30	40	ABEB	
O/N=C\C=N\O	6184829	LJHFIVQEAFAURQ-HSFFGMMNSA-N	88.066	-0.094	30	40	ABEB	
CN/C(=C/[N+](=O)[O-])NCCS	39435363	JZCXCGRGVDXRDQ-PLNGDYQASA-N	177.229	-0.199	30	40	ABEB	
N#Cc1cnn(-c2ncccn2)n1	89262221	DBTHOMVMPSTKBE-UHFFFAOYSA-N	172.151	-0.071	30	40	ABEB	
CC(C)(C#N)NS(C)(=O)=O	40349754	ZKXUNXWGAUQSNM-UHFFFAOYSA-N	162.214	-0.162	30	40	ABEB	in-vitro
C=CCOC[C@H](O)CN(C)CCO	196212561	ABMVJENDGPVRAB-SECBINFHSA-N	189.255	-0.526	30	40	ABEB	
CN(C)/C=N/c1cc[nH]c(=O)n1	1625227	DPFZJQSWJBETOB-WEVVVXLNSA-N	166.184	-0.009	30	40	ABEB	in-vitro
C=CCOC[C@H](O)CNC	2565684	GVUKYWNSUGHMHQ-SSDOTTSWSA-N	145.202	-0.231	30	40	ABEB	in-vitro
Cc1ccc(/C(N)=N/O)c(=O)n1C	22121612	LWLVIOISLXKSPC-UHFFFAOYSA-N	181.195	-0.212	30	40	ABEB	
CS(=O)(=O)CC=O	54929978	QAKXPQSVKFRFHD-UHFFFAOYSA-N	122.145	-0.770	30	40	ABEB	
O=C(NCC#CCO)C(F)(F)F	1614435	KCELTCFMLPYTQM-UHFFFAOYSA-N	181.113	-0.339	30	40	ABEB	
C#CCN1C(=O)CCC1=O	6854786	DOTAQRZGKATJIC-UHFFFAOYSA-N	137.138	-0.231	30	40	ABEB	in-vitro
Cn1ncnc1CC#N	83971276	FFUCQSVQOAAZIK-UHFFFAOYSA-N	122.131	-0.119	30	40	ABEB	
NC(=O)C[n+]1cccc(/C=N/O)c1	100091308	ATNMOTQBQHVJQU-ONNFQVAWSA-O	180.187	-0.733	30	40	ABEB	
C=C(C)Cn1c(N)cc(=O)n(C)c1=O	925	FXNYSZHYMGWWEZ-UHFFFAOYSA-N	195.222	-0.295	30	40	ABEB	in-man
O=C[C@H]1COCCO1	20446261	SOYANKPFXHJUCE-YFKPBYRVSA-N	116.116	-0.399	30	40	ABEB	
O=c1[nH]cc(CS)c(=O)[nH]1	5299075	UJHZBYGCKHWQJT-UHFFFAOYSA-N	158.182	-0.507	30	40	ABEB	
NC(=S)N/N=C(/CF)C(=O)O	6292504	GHLVCHKWWVLIMR-UQCOIBPSSA-N	179.176	-0.770	30	40	ABEB	
N#CCn1nc([N+](=O)[O-])nc1N	95116227	DRTIQDYJSVRVTG-UHFFFAOYSA-N	168.116	-0.708	30	40	ABEB	
CC(=O)C1=C(O)CNC1=O	100114596	PHWJWQHPYLBZPF-UHFFFAOYSA-N	141.126	-0.483	30	40	ABEB	
CO[C@H]1O[C@H](OC)[C@@H]2O[C@H]12	225611775	WRQCLMMIUNEMJC-FSIIMWSLSA-N	146.142	-0.271	30	40	ABEB	
O=C1CCC2=C(N1)C(=O)C=CC2=O	1701374	KBQJDQNCORENFW-UHFFFAOYSA-N	177.159	-0.142	30	40	ABEB	
CN(CCS)C(=N)N	4706602	BCNSGSPCHOJOHW-UHFFFAOYSA-N	133.220	-0.259	30	40	ABEB	
CS(=O)(=O)N1CCC[C@@H]1C#N	12481010	NEIYATXHXDDTCT-ZCFIWIBFSA-N	174.225	-0.066	30	40	ABEB	in-vitro
C#CC(=O)N1CCOCC1	82266224	MWLRHVKMEDRDMI-UHFFFAOYSA-N	139.154	-0.522	30	40	ABEB	
N#CC[N+]12CC[N+](CC#N)(CC1)CC2	104170297	AJQLYFPQIRYJIA-UHFFFAOYSA-N	192.266	-0.306	30	40	ABEB	
CC(C)CCO/N=C(/N)N=C(N)N	5715787	MJIBFEARNPPXKE-UHFFFAOYSA-N	187.247	-0.448	30	40	ABEB	
CN(C)CCCNC(=O)CC#N	6125814	WYXJGJIUAZLLCB-UHFFFAOYSA-N	169.228	-0.032	30	40	ABEB	
CO/N=C(\C#N)C(=O)O	34223188	LWZMFXQOIDFKQJ-ZZXKWVIFSA-N	128.087	-0.403	30	40	ABEB	in-vitro
C/C(CC(N)=O)=N\NC(N)=S	5621251	HQUDKUVAUVAREX-FPYGCLRLSA-N	174.229	-0.929	30	40	ABEB	
O=CC(C=O)c1ncc[nH]1	100257247	LZUBFSKJDPQINC-UHFFFAOYSA-N	138.126	-0.109	30	40	ABEB	
CNC(=S)N/N=C/c1cnccn1	5412921	DEBROVCJVBSLGN-VZUCSPMQSA-N	195.251	-0.096	30	40	ABEB	
CN(C)C(=O)Cn1cnc(C#N)n1	60060162	AOSBPVFOEIGBBK-UHFFFAOYSA-N	179.183	-0.762	30	40	ABEB	
C[C@H]1C[C@@]1(/C(N)=N/O)S(C)(=O)=O	96524305	ZEDRISJOMNLLSN-UJURSFKZSA-N	192.240	-0.444	30	40	ABEB	
CN1[C@H]2C[C@H](O)C[C@@H]1[C@H]1O[C@H]1C2	675082766	HPXYHFUHAARDME-VRGHQRLXSA-N	169.224	-0.019	30	40	ABEB	
C=C1C[C@H](C(=O)O)[C@@H]1N	199747291	IYYLUKWKYZATMM-CRCLSJGQSA-N	127.143	-0.026	30	40	ABEB	
NC1=NOC(=O)C1	1692544	IXIVILZQGOUSLY-UHFFFAOYSA-N	100.077	-0.795	30	40	ABEB	
CC1(C)[C@H](O)[C@]1(O)C=O	40448667	ZSLYPWDYNSFTKL-UJURSFKZSA-N	130.143	-0.683	30	40	ABEB	
N/C(COC1CCOCC1)=N\O	40993198	RZJMGLXVCBZYQF-UHFFFAOYSA-N	174.200	-0.072	30	40	ABEB	in-vitro
CS(=O)(=O)C1(/C(N)=N/O)CC1	96524303	OKYNVUZFAGIOAR-UHFFFAOYSA-N	178.213	-0.690	30	40	ABEB	
C#CC1CN(S(C)(=O)=O)C1	616569005	KZNORYDHTFKTJI-UHFFFAOYSA-N	159.210	-0.489	30	40	ABEB	
CS(=O)(=O)OC[C@@H]1CO1	6019503	NCGARFWFKHNMJK-BYPYZUCNSA-N	152.171	-0.639	30	40	ABEB	
N#CCC[n+]1cc(O)on1	6224219	IDQNTDDRLYBBLU-UHFFFAOYSA-O	140.122	-0.419	30	40	ABEB	
N/C(=N\O)c1nccnc1N	39268613	LTHJWNISYFVERF-UHFFFAOYSA-N	153.145	-0.847	30	40	ABEB	
C#CCOC[C@H]1CNC(=O)O1	5500418	QQMFCQFXEMMVQJ-ZCFIWIBFSA-N	155.153	-0.255	30	40	ABEB	
O=C(/C=C(/Cl)C(=O)NO)NO	16955531	XOZVOYGMLCVCGN-OWOJBTEDSA-N	180.547	-0.880	30	40	ABEB	
C[C@H](C#N)NS(C)(=O)=O	40362713	DDQHQHNZCSSWLY-SCSAIBSYSA-N	148.187	-0.552	30	40	ABEB	
N#CC1(CS(N)(=O)=O)CC1	95347866	PYZWTDCICGGQIN-UHFFFAOYSA-N	160.198	-0.421	30	40	ABEB	in-vitro
COCC#CCOCOCC#CCO	3040373	JVAAPXPPIGFAKM-UHFFFAOYSA-N	198.218	-0.377	30	40	ABEB	
N#CC(C#N)=NO	5500529	IQDSOHXLWXMDPM-UHFFFAOYSA-N	95.061	-0.136	30	40	ABEB	
CS(=O)(=O)C[C@H]1C[C@]1(N)C#N	96525593	QMJFEXVCVVTDLK-RITPCOANSA-N	174.225	-0.728	30	40	ABEB	
CN(C)C(=O)/C(C#N)=N/O	4829276	FSKSSTQAPZUBLG-QPJJXVBHSA-N	141.130	-0.572	30	40	ABEB	
N#Cc1nc(C#N)nc(C#N)n1	2036877	ZZJREAPISLZYCW-UHFFFAOYSA-N	156.108	-0.513	30	40	ABEB	
C#C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O	8700257	WBAQWPDOHQKGQA-ULAWRXDQSA-N	184.191	-0.143	30	40	ABEB	
N#Cc1c[nH]c(N)nc1=O	17039866	YAKNECSSHHNRNA-UHFFFAOYSA-N	136.114	-0.776	30	40	ABEB	
C#C[C@@H](C)N1CCNCC1	88243131	PPUDMBQGOXHTRB-MRVPVSSYSA-N	138.214	-0.087	30	40	ABEB	
C=CCNC(=O)[C@@H](C)O	8603127	JQDYNPXBPRMQQJ-RXMQYKEDSA-N	129.159	-0.331	30	40	ABEB	in-vitro
O=C1C[C@H](S)CN1	34278492	RADPGJBZLCMARV-VKHMYHEASA-N	117.173	-0.195	30	40	ABEB	
C#CCn1ncc([N+](=O)[O-])n1	1067075	BEWXXSLHSORSGF-UHFFFAOYSA-N	152.113	-0.181	30	40	ABEB	
C/N=C(S)/N=C(/N)N(C)C	5566402	OVBLWVMYMOBEEU-UHFFFAOYSA-N	160.246	-0.222	30	40	ABEB	
C[N+](C)(N)CC(=O)O	3231237	LIVGBSZVCXBCAN-UHFFFAOYSA-O	119.144	-0.979	30	40	ABEB	
COc1nc(N)cnc1C#N	84307833	VELFKJVIXURHDI-UHFFFAOYSA-N	150.141	-0.061	30	40	ABEB	
N#Cc1nnn(C2COC2)c1N	256049845	BSFULVYVWGOGJD-UHFFFAOYSA-N	165.156	-0.697	30	40	ABEB	
N#C[C@]1(N)CN2CC[C@H]1C2	256053477	RPGMIJLSYWUKON-BQBZGAKWSA-N	137.186	-0.457	30	40	ABEB	
CO[C-](O)C1=C=C(O)[C-](N)C#C1	575371935	JWIYJECJLKGEQJ-UHFFFAOYSA-N	165.148	-0.030	30	40	ABEB	
NC(=S)N/N=C\c1ccc(N)cn1	5438956	AUTPZEFNZJADCK-WCIBSUBMSA-N	195.251	-0.169	30	40	ABEB	
C#CCNC(=O)[C@@H]1CCCCN1	19431152	ITGHXMUEDLNCKB-QMMMGPOBSA-N	166.224	-0.122	30	40	ABEB	
CCN1CC[C@H](C#N)C(=O)C1=O	217784860	KEGBUKWOLVMREJ-ZCFIWIBFSA-N	166.180	-0.053	30	40	ABEB	
N#C[C@@]12CNC[C@H]1CN=N2	59727518	QHGMOEAFLAPJQX-NTSWFWBYSA-N	136.158	-0.066	30	40	ABEB	
N#C[C@@H]1CN2CCN1CC2	79051031	IQWWVMDVUGEKPA-SSDOTTSWSA-N	137.186	-0.490	30	40	ABEB	in-vitro
NN=C1CC(C(=O)O)C1	96527926	KQMCTKMXRTVPEZ-UHFFFAOYSA-N	128.131	-0.204	30	40	ABEB	
N#Cc1cnc(NN)nc1	1391058	ZMPBWIQKNOTOTR-UHFFFAOYSA-N	135.130	-0.366	30	40	ABEB	
CC[C@@H](C)[C@@H](N)C(=O)NO	69635475	GMKATDLSKRGLMZ-RFZPGFLSSA-N	146.190	-0.135	30	40	ABEB	
N#CC1(CO)COC1	82162578	XKFCRVZKLSODEJ-UHFFFAOYSA-N	113.116	-0.481	30	40	ABEB	in-vitro
N#CCN1CCN(CC#N)CC1	19364554	GWCYWDOCHPHBRW-UHFFFAOYSA-N	164.212	-0.349	30	40	ABEB	
C#CCOCC(=O)O	34199943	DZQBMVUCILXGLV-UHFFFAOYSA-N	114.100	-0.279	30	40	ABEB	
N#CCNC(=O)C(F)F	95883360	QGPBCNIUUKYCDG-UHFFFAOYSA-N	134.085	-0.109	30	40	ABEB	
C/C=C/C1=CC(=O)[C@@H](O)[C@H]1O	102922902	MHOOPNKRBMHHEC-RIAPOHOLSA-N	154.165	-0.207	30	40	ABEB	biogenic
N#CCCn1cc(C(=O)O)nn1	256050143	CXFAGJQSXHYPSS-UHFFFAOYSA-N	166.140	-0.110	30	40	ABEB	
C#C[C@@]1(O)CCNC1	78737873	KJKPWDVLQGDNFS-ZCFIWIBFSA-N	111.144	-0.656	30	40	ABEB	
N#C[C@@H]1CNC(=O)N=C1O	91363875	QAQOQOILIGGUQK-GSVOUGTGSA-N	139.114	-0.194	30	40	ABEB	
O=C(NO)c1csnn1	1403330	CIVUMOROEJCSCX-UHFFFAOYSA-N	145.143	-0.343	30	40	ABEB	
N/N=C1\CCS(=O)(=O)C1	100838130	MHSNVSGPJYMVMP-GQCTYLIASA-N	148.187	-0.880	30	40	ABEB	
C#CC[C](N)C(=O)O	1560407567	AOLNUIOIZXKSKW-UHFFFAOYSA-N	112.108	-0.415	30	40	ABEB	
C=CCO[C@@H]1CS(=O)(=O)C[C@@H]1O	3098911	FOPJSWUFDQDSJJ-NKWVEPMBSA-N	192.236	-0.653	30	40	ABEB	
N#CCS(=O)(=O)N1CCOCC1	32501219	PCROFNPJALIVOZ-UHFFFAOYSA-N	190.224	-0.828	30	40	ABEB	
O=C1CN(/N=C/c2ccc[nH]2)C(=O)N1	144872352	MQBIIDPRRKAVAG-ONNFQVAWSA-N	192.178	-0.100	30	40	ABEB	
C[C@@]12O[C@]1(C)[C@H]1C(=O)OC[C@H]1C2=O	5493061	RFDCJNGGZLEIHA-YEYCUWODSA-N	182.175	-0.094	30	40	ABEB	
N#C[C@]12C[C@@]1(C#N)C(=O)NC2=O	12362912	OBZYXZZEDIFHRY-KNVOCYPGSA-N	161.120	-0.934	30	40	ABEB	
N#CCN1CC(O)C1	70797991	IWJFCDKYTMGNDB-UHFFFAOYSA-N	112.132	-0.814	30	40	ABEB	
N#Cc1cn(C2CC2)c(=O)[nH]c1=O	161375	JYEPSAYHKIJMKT-UHFFFAOYSA-N	177.163	-0.257	30	40	ABEB	in-vitro
CCn1nccc1/C(N)=N/O	96524399	DXBCYKYCQKWSFH-UHFFFAOYSA-N	154.173	-0.003	30	40	ABEB	
NC(=S)NN=C1C=CC(=O)C=C1	104031225	VBJIREATTCADLP-UHFFFAOYSA-N	181.220	-0.129	30	40	ABEB	
N#Cc1nonc1/C(N)=N/O	4342682	ROYIUWCYZCOCMH-UHFFFAOYSA-N	153.101	-0.964	30	40	ABEB	
N#CCCN1CCN(CCO)CC1	25952669	ZAZQLPKNEYEAIO-UHFFFAOYSA-N	183.255	-0.490	30	40	ABEB	
N#Cc1nc(C#N)c(C#N)nc1C#N	391742	VOHLAVUPSKBRPU-UHFFFAOYSA-N	180.130	-0.037	30	40	ABEB	
N#Cc1nccn1O	39194112	NWTKUFAJTUXLJN-UHFFFAOYSA-N	109.088	-0.008	30	40	ABEB	
CC1[C@@H](C#N)C(=O)NC(=O)[C@H]1C#N	15858195	JUTMSSKZGJQZHI-GOHHTPAQSA-N	177.163	-0.442	30	40	ABEB	
O=CCC1(O)COC1	220581284	JIHTZSVYBQRMAG-UHFFFAOYSA-N	116.116	-0.663	30	40	ABEB	
O=C(CCCC(=O)NO)NO	5007957	VGLJEIRGKRANJT-UHFFFAOYSA-N	162.145	-0.833	30	40	ABEB	
N#CC1(N2CCOCC2)CCNCC1	19685202	GJKMWFATYMRFHV-UHFFFAOYSA-N	195.266	-0.036	30	40	ABEB	in-vitro
O=C1NC(=O)[C@H](CCS)N1	20284752	YOASRCFWDKGPII-VKHMYHEASA-N	160.198	-0.486	30	40	ABEB	in-vitro
N#C[C@@]12CNC[C@@H]1CN=N2	59727516	QHGMOEAFLAPJQX-PHDIDXHHSA-N	136.158	-0.066	30	40	ABEB	
C=CC1(CC)C(=O)NC(=O)NC1=O	1710224	JGPYBHBUCAHEJK-UHFFFAOYSA-N	182.179	-0.065	30	40	ABEB	
C#C[C@]1(O)CCCNC1	83052699	DBXPMYBFLSIFHQ-ZETCQYMHSA-N	125.171	-0.266	30	40	ABEB	
Nc1ncc(CCS)c(=O)[nH]1	8627353	FYMWUGFZQBHXPA-UHFFFAOYSA-N	171.225	-0.176	30	40	ABEB	
C#Cc1cnn(CC(=O)O)c1	72339628	KPMSHBWJXMSMDG-UHFFFAOYSA-N	150.137	-0.051	30	40	ABEB	
C=C1C[C@@H](C(=O)O)[C@@H]1N	199747312	IYYLUKWKYZATMM-RFZPGFLSSA-N	127.143	-0.026	30	40	ABEB	
C#CCCN1CCC[C@@H]1C(N)=O	70159580	DAHAWVLLTSHSIH-MRVPVSSYSA-N	166.224	-0.041	30	40	ABEB	
C[C@H](O)[C@H](N)/C(O)=N/O	72232186	GDHYTCIGBOOCDX-HRFVKAFMSA-N	134.135	-0.960	30	40	ABEB	
C/N=C(\NC)[S@@](=O)O	4628984	RHRUQDLPGAURSL-UHFFFAOYSA-N	136.176	-0.587	30	40	ABEB	
CC#CC[C@@H](N)C(=O)O	5158095	VDWGCMRALYSYJV-RXMQYKEDSA-N	127.143	-0.188	30	40	ABEB	in-vitro
C=CCn1c(O)cc(=O)[nH]c1=O	5382836	HZVMGKIETBBFDH-UHFFFAOYSA-N	168.152	-0.572	30	40	ABEB	
C/N=C(/NC(=S)N(C)C)N(C)C	5811626	ZSQULZOLSCMMGT-UHFFFAOYSA-N	188.300	-0.030	30	40	ABEB	
CO[C@H]1O[C@@H](OC)[C@@H]2O[C@@H]12	139873588	WRQCLMMIUNEMJC-KAZBKCHUSA-N	146.142	-0.271	30	40	ABEB	
CC1(C)[C@@H](C(N)=O)C(=O)N[C@]1(C)C#N	5426025	GYIFRFWHHWJIRM-SSDLBLMSSA-N	195.222	-0.474	30	40	ABEB	biogenic
N#CCn1cnc([N+](=O)[O-])n1	5949537	RXSQGDFWLFKDLR-UHFFFAOYSA-N	153.101	-0.290	30	40	ABEB	
CC1(C)O[C@@H](C=O)[C@@H]([C](O)CO)O1	1560411803	ATEMMTJZWPQRNU-NKWVEPMBSA-N	189.187	-0.398	30	40	ABEB	
O=C1CCS(=O)(=O)O1	1693869	RVLHNHNPUBWSEE-UHFFFAOYSA-N	136.128	-0.737	30	40	ABEB	
Cn1c(CN)cnc1C#N	95756663	KTHMWEOOAGTTFH-UHFFFAOYSA-N	136.158	-0.250	30	40	ABEB	
N#C[C@]1(CO)CSCCN1	238691211	FHQOPQWMOXTLBW-LURJTMIESA-N	158.226	-0.423	30	40	ABEB	
C#CCNC(=O)C1=NN(C)C(=O)CC1	40012187	QHTGYFKWFGWGNX-UHFFFAOYSA-N	193.206	-0.656	30	40	ABEB	
Cn1nc(C(=O)O)cc1C#N	84426615	XMEAHHFAQDOUCD-UHFFFAOYSA-N	151.125	-0.010	30	40	ABEB	
C=CCN1C[C@H]2C(=O)N(C)C(=O)[C@@H]2C1	585148563	PQXCWUZSLAHKQC-HTQZYQBOSA-N	194.234	-0.281	30	40	ABEB	
C=C(CC(=O)O)[C@H](N)C(=O)O	5600795	OWIOLRLBBLWATG-YFKPBYRVSA-N	159.141	-0.571	30	40	ABEB	
N#C[C@]12CNC[C@@H]1CN=N2	59727521	QHGMOEAFLAPJQX-RITPCOANSA-N	136.158	-0.066	30	40	ABEB	
N#Cc1cnn(CCO)c1N	399352	FOZZJAVSCUBGPM-UHFFFAOYSA-N	152.157	-0.671	30	40	ABEB	in-vitro
C[C@@H](C=O)NC(=O)[C@@H]1CCCN1C=O	83433916	NMOOZCIVTOSKQL-YUMQZZPRSA-N	198.222	-0.689	30	40	ABEB	
N#CCN1C(=O)CNC1=O	19516362	LDZDGQBXARATFC-UHFFFAOYSA-N	139.114	-0.938	30	40	ABEB	in-vitro
Cn1ccnc1N=C(N)N	104597770	CPDZZWQIENQGRM-UHFFFAOYSA-N	139.162	-0.675	30	40	ABEB	
C#CC(=O)N1CCC(C(=O)O)CC1	19441229	FPOSRSONOAPPCB-UHFFFAOYSA-N	181.191	-0.057	30	40	ABEB	
N#Cc1[nH]nc2c1CNC2	24408473	GXRFEMQOAFBHDQ-UHFFFAOYSA-N	134.142	-0.115	30	40	ABEB	
O=C1OCCN1C[C@@H]1CO1	19129494	AZTKGGHLZQXCTA-RXMQYKEDSA-N	143.142	-0.163	30	40	ABEB	in-vitro
C#C[C@H](N)[C@@H]1CCOC1	83947750	SUUCMNLDMJTMRS-RQJHMYQMSA-N	125.171	-0.017	30	40	ABEB	in-vitro
Cc1cccc(/C(N)=N/N)n1	39136548	KKTXXWWDCWQZBE-UHFFFAOYSA-N	150.185	-0.031	30	40	ABEB	in-vitro
N#CC1(CO)CCNCC1	49804453	FGSXRNOVQKOOFA-UHFFFAOYSA-N	140.186	-0.128	30	40	ABEB	
CN1C[C@H]2O[C@H]2[C@@H]2[C@@H]1N2C#N	104215498	ADEWDUWYLQJINZ-ZQZQNYSBSA-N	151.169	-0.809	30	40	ABEB	
CC[C@@H](O)C#CC(=O)OC	2526455	GMESNUCOCRRYJV-ZCFIWIBFSA-N	142.154	-0.066	30	40	ABEB	
C=CC[S@](=O)CC[C@H](N)C(=O)O	4806128	ZFPOSLRBOMJNCZ-PWCHPLFNSA-N	191.252	-0.277	30	40	ABEB	
CO/N=C/[C@@H]1C(=O)NN=C1C	100925906	OCQKPIBUGFFOPC-SOKWOWHQSA-N	155.157	-0.260	30	40	ABEB	
CCC(=O)N[C@@H](CS)C(=O)O	5138361	KBBJNRLWAGIQLW-BYPYZUCNSA-N	177.225	-0.104	30	40	ABEB	in-vitro
C[C@@H](S)[C@H](N)C(=O)O	5395370	TYEIDAYBPNPVII-GBXIJSLDSA-N	135.188	-0.283	30	40	ABEB	in-vitro
CC(=O)OC/C(C#N)=N/O	165980003	QZJYVUZPVGHEML-FNORWQNLSA-N	142.114	-0.097	30	40	ABEB	
C[C@H](S)[C@@H](N)C(=O)O	5395371	TYEIDAYBPNPVII-STHAYSLISA-N	135.188	-0.283	30	40	ABEB	
CS(=O)(=O)O[C@@H]1CCOC1	34515558	KHXQGLSTCGSGLW-RXMQYKEDSA-N	166.198	-0.249	30	40	ABEB	in-vitro
C[C@@]12O[C@@]1(C)C(=O)[C@@H]1COC(=O)[C@@H]12	102970254	RFDCJNGGZLEIHA-NBOWERDSSA-N	182.175	-0.094	30	40	ABEB	
C=CCNN	19168383	ZTILHLWDFSMCLZ-UHFFFAOYSA-N	72.111	-0.364	30	40	ABEB	in-vitro
C[C@H]1C[C@]1(/C(N)=N/O)S(C)(=O)=O	96524307	ZEDRISJOMNLLSN-NJGYIYPDSA-N	192.240	-0.444	30	40	ABEB	
N#Cc1ncn(N)c1N	5020384	ICCPRBNZPFLELO-UHFFFAOYSA-N	123.119	-0.949	30	40	ABEB	
N#C[C@@H]1CN1	31374878	PGZUFTROELAOMP-GSVOUGTGSA-N	68.079	-0.518	30	40	ABEB	
Cn1cccc1/C=N\NC(=N)NO	104243134	BZSWRVRFOSNXIJ-UITAMQMPSA-N	181.199	-0.138	30	40	ABEB	
CCOC(=O)C#CC1(N)COC1	95644209	WTTSPDHPFNJOGC-UHFFFAOYSA-N	169.180	-0.719	30	40	ABEB	
N#Cc1ncn(CC(=O)O)n1	60060375	FFPPDHULQMPMJG-UHFFFAOYSA-N	152.113	-0.766	30	40	ABEB	in-vitro
CC(=O)C1=C(C)[C@@](C)(O)NC1=O	1081394	DHZJIJWGYQXKFT-MRVPVSSYSA-N	169.180	-0.270	30	40	ABEB	
N/C(C[n+]1ccccc1)=N\O	4737874	CPRJRHKBPHENBV-UHFFFAOYSA-O	152.177	-0.280	30	40	ABEB	
C=CCn1cnc2c(nnn2C)c1=O	13531093	CXAQAXKWIGTMCF-UHFFFAOYSA-N	191.194	-0.289	30	40	ABEB	
C[C@H](OS(C)(=O)=O)C(=O)O	38292604	LFMBKSRGQHUJKP-VKHMYHEASA-N	168.170	-0.564	30	40	ABEB	
NC(=S)N/N=C\c1ncccc1O	56700983	ISFBDLBZPVCEKD-WMZJFQQLSA-N	196.235	-0.046	30	40	ABEB	
C#C[C@@H]1C[C@]1(N)C(=O)O	219146795	PFLOPDCHKACRDW-INEUFUBQSA-N	125.127	-0.578	30	40	ABEB	
N#CCS(=O)(=O)CC#N	1717868	NNVQUTWFTPKDBS-UHFFFAOYSA-N	144.155	-0.552	30	40	ABEB	
CCOC(=O)/C(C)=N\Nc1nn[nH]n1	5053145	NXQWAZZMMXYKTJ-DAXSKMNVSA-N	198.186	-0.449	30	40	ABEB	
C#CC(=O)NC	34497446	WBVNBTCOCIGBDL-UHFFFAOYSA-N	83.090	-0.634	30	40	ABEB	
N#CC(F)(F)C(N)=O	118805562	KJABZKXPDXFOCX-UHFFFAOYSA-N	120.058	-0.369	30	40	ABEB	
N#C[C@@H](N)F	256054718	XMGVQGKPIGGXPL-UWTATZPHSA-N	74.058	-0.236	30	40	ABEB	
CN1C(=N)/C(=N/O)C(=O)N(C)C1=O	1654171	RXJMQEAZFSRRPW-JBPMQUGUSA-N	184.155	-0.682	30	40	ABEB	
CS(=O)(=O)C[C@H]1C[C@@]1(N)C#N	96525598	QMJFEXVCVVTDLK-PHDIDXHHSA-N	174.225	-0.728	30	40	ABEB	
C#CCNC(=O)c1ccn(C)n1	96528728	VIIXCTODOSSVMV-UHFFFAOYSA-N	163.180	-0.217	30	40	ABEB	
C=C(C)C(=O)OC[C@H](O)CO	2020089	QRIMLDXJAPZHJE-ZCFIWIBFSA-N	160.169	-0.541	30	40	ABEB	
O=[S@]1OC[C@H](CF)O1	68590956	SJIDOEUWSBWFOJ-FIQSIYOXSA-N	140.135	-0.050	30	40	ABEB	
C/C(=N\NC(N)=S)C(C)(C)O	4646941	ORBGJYNEEXSCGC-XBXARRHUSA-N	175.257	-0.034	30	40	ABEB	
C#CCCN1CCC[C@H]1C(N)=O	70159581	DAHAWVLLTSHSIH-QMMMGPOBSA-N	166.224	-0.041	30	40	ABEB	
C/C(=N/NC(N)=S)C(C)(C)O	17377757	ORBGJYNEEXSCGC-YWEYNIOJSA-N	175.257	-0.034	30	40	ABEB	
N#C[C@@H]1OB(O)c2ccccc21	195770948	BJNNBQATNNLVSS-QMMMGPOBSA-N	158.953	-0.031	30	40	ABEB	
C#C[C@@H]1C[C@@]1(N)C(=O)OC	219170829	KIZQEQVTLMGRAH-VDTYLAMSSA-N	139.154	-0.490	30	40	ABEB	
O=C1NC(=O)[C@@H](CS)N1	4809393	OTZNOKBPJBCNJO-UWTATZPHSA-N	146.171	-0.876	30	40	ABEB	
N#CCON	5620453	ZUEZVQCGPMAYLP-UHFFFAOYSA-N	72.067	-0.600	30	40	ABEB	
NC(N)=N/N=C/COc1cccnc1	16952705	YEVGCVWGCSDSGS-UUILKARUSA-N	193.210	-0.280	30	40	ABEB	
O=C(CS)N1CCOCC1	502532	MCUXYBBFLCGNJU-UHFFFAOYSA-N	161.226	-0.225	30	40	ABEB	
N#CCNC=O	1610220	HHENWUYAOCBSAE-UHFFFAOYSA-N	84.078	-0.744	30	40	ABEB	
C=CCNC(=O)C(=O)NC1CC1	5377304	IXDZMRQCESXZAN-UHFFFAOYSA-N	168.196	-0.433	30	40	ABEB	
C=CCNC(=O)C(=O)OCC	20184829	KGSUEYMMVBJVSO-UHFFFAOYSA-N	157.169	-0.148	30	40	ABEB	
O=C1C=C[C@@]2(O)CC(=O)O[C@@H]2C1	14723547	USTIRZSUTZHBAK-HTRCEHHLSA-N	168.148	-0.438	30	40	ABEB	biogenic
COCCNCC#N	19702525	CRHLBNPXQYHPPW-UHFFFAOYSA-N	114.148	-0.254	30	40	ABEB	
C[C@@H](C#N)S(C)(=O)=O	43523010	ATLQGSIGVHOJKS-BYPYZUCNSA-N	133.172	-0.057	30	40	ABEB	in-vitro
Cc1cc(C#N)nc(=O)[nH]1	15423467	OTKHLNMEHLPOAL-UHFFFAOYSA-N	135.126	-0.050	30	40	ABEB	
O=C(O)C#CCCO	38233794	QEZWEEYWBFNZNO-UHFFFAOYSA-N	114.100	-0.543	30	40	ABEB	
COC(=O)Cn1cc(C#N)nn1	218295685	GPZOEGPMHXOMOL-UHFFFAOYSA-N	166.140	-0.677	30	40	ABEB	
Cc1cc(=O)[nH]c(/N=C(\N)N(C)C)n1	18168150	UBEUFRJKUAYVIJ-UHFFFAOYSA-N	195.226	-0.414	30	40	ABEB	
C#CCNC(=O)CCN	19439993	OZBJBNQHMAXGTG-UHFFFAOYSA-N	126.159	-0.915	30	40	ABEB	
CS(=O)(=O)O[C@H]1CCOC1	34515559	KHXQGLSTCGSGLW-YFKPBYRVSA-N	166.198	-0.249	30	40	ABEB	in-vitro
CCOC(=O)/C(C)=N/OCCN	96531993	SYGZRYMDJCJKJO-RMKNXTFCSA-N	174.200	-0.099	30	40	ABEB	
CCS(=O)(=O)[C@H]1C[C@]1(N)C#N	217965598	LXEGOUFCCNUGAN-WDSKDSINSA-N	174.225	-0.586	30	40	ABEB	
N#CCCN(CCO)CCO	1685345	ZSIRWYMANRZZPE-UHFFFAOYSA-N	158.201	-0.813	30	40	ABEB	
N[C@H]1CCCN(O)C1=O	13356717	PNCOVHJMURHEPK-BYPYZUCNSA-N	130.147	-0.675	30	40	ABEB	
N#C[C@@H]1CCNC(=S)N1	4555300	AEZMRONQBZEENT-BYPYZUCNSA-N	141.199	-0.254	30	40	ABEB	
N#Cc1nonc1-c1nnn[nH]1	4344197	QOUCURCBOWHAKX-UHFFFAOYSA-N	163.100	-0.879	30	40	ABEB	
CC(=O)OC[C@H](OC(C)=O)[C@@H]1CO1	65748313	YUGYUZXUQORZAP-YUMQZZPRSA-N	188.179	-0.120	30	40	ABEB	in-vitro
C[C@H](CC(N)=O)C(C#N)(C#N)C(N)=O	2042201	IKIWPVAAQBTTHJ-RXMQYKEDSA-N	194.194	-0.983	30	40	ABEB	
C#CCCS(N)(=O)=O	68983447	LOWUPGMIWCDQKL-UHFFFAOYSA-N	133.172	-0.702	30	40	ABEB	in-vitro
COC(=O)C/C(=N/O)C(=O)OC	28297022	JWECQLZYJWQTOP-DAXSKMNVSA-N	175.140	-0.447	30	40	ABEB	
COC(=O)[C@@H]1C[C@H]1C=O	34497754	YPCWFMYMKSRCAZ-CRCLSJGQSA-N	128.127	-0.006	30	40	ABEB	
N#Cc1c(N)ncnc1N	39052631	BTVHLEVGNAQTBN-UHFFFAOYSA-N	135.130	-0.487	30	40	ABEB	
N#CCC/C([N+](=O)[O-])=[N+](\[O-])O	95116275	OIXDYPNHYFWCIB-UHFFFAOYSA-N	159.101	-0.135	30	40	ABEB	
COB(OC)c1cnc(OC)nc1	169809996	AZBFKARDPKAQNK-UHFFFAOYSA-N	181.988	-0.527	30	40	ABEB	
CN(C)C1(C#N)CNC1	86161386	DVFPRXOPULMMAL-UHFFFAOYSA-N	125.175	-0.586	30	40	ABEB	in-vitro
C=C1NC(=O)C(N)=C1C(C)=O	5500597	AAMQYHYBNQVSRU-UHFFFAOYSA-N	152.153	-0.568	30	40	ABEB	
CCNC(=O)NC(=O)/C(C#N)=N\OC	16681693	XERJKGMBORTKEO-WZUFQYTHSA-N	198.182	-0.642	30	40	ABEB	in-vitro
C#CC(=O)N1CCC[C@H](CO)C1	36202789	OTAJPMOYYRPHTH-QMMMGPOBSA-N	167.208	-0.150	30	40	ABEB	
C/C(=N/NC(N)=S)C(=O)O	5132345	KQAYLOOXVDSLRI-KXFIGUGUSA-N	161.186	-0.720	30	40	ABEB	
O=C1OCCN1C[C@H]1CO1	19129498	AZTKGGHLZQXCTA-YFKPBYRVSA-N	143.142	-0.163	30	40	ABEB	in-vitro
CS(=O)(=O)[C@H]1C[C@@]1(N)C#N	217956034	OEHOCUGZYIXIRG-CRCLSJGQSA-N	160.198	-0.976	30	40	ABEB	
COC(=O)[C@H](C#N)S(C)(=O)=O	87196376	CLRGJNNRVSHQPZ-BYPYZUCNSA-N	177.181	-0.904	30	40	ABEB	
CS(=O)(=O)[C@H]1C[C@]1(C#N)C(=O)O	217955853	BELKJRKSYBGVME-UJURSFKZSA-N	189.192	-0.602	30	40	ABEB	
N#CCCN1CC(=O)C1	228966298	LDZFPQUMCCMRGF-UHFFFAOYSA-N	124.143	-0.215	30	40	ABEB	
C/C=N/NC(N)=S	38825875	OOPAKHKIEGNKDU-GORDUTHDSA-N	117.177	-0.175	30	40	ABEB	
NC(=O)/N=C1\CCCN1	536016	COXWIKJGOHZKIO-UHFFFAOYSA-N	127.147	-0.153	30	40	ABEB	
C#CC(O)C#C	79062025	BKDYPNZJRPEUEI-UHFFFAOYSA-N	80.086	-0.386	30	40	ABEB	
N#CC1(CO)CNC1	107262944	QCZALUQWEWEEIP-UHFFFAOYSA-N	112.132	-0.908	30	40	ABEB	
N/N=C/c1nnc2n1CCC2	72206970	IVBZEGRUWPNOEP-XBXARRHUSA-N	151.173	-0.483	30	40	ABEB	
N#Cc1ncn(CCO)c1N	5647584	OQPCBAOEGJSMMD-UHFFFAOYSA-N	152.157	-0.671	30	40	ABEB	
OC[C@@H](O)[C@H](S)CS	33640714	LHOLVWOLWSNGKW-QWWZWVQMSA-N	154.256	-0.432	30	40	ABEB	
N#Cc1cnnc(O)c1C#N	71255470	VCLUOFBFTWUWIJ-UHFFFAOYSA-N	146.109	-0.074	30	40	ABEB	
COCC(=O)NC[C@H]1CO1	95096867	BLNKJRCTIHJERI-YFKPBYRVSA-N	145.158	-0.852	30	40	ABEB	
CCS(=O)(=O)[C@H]1C[C@@]1(N)C#N	217965431	LXEGOUFCCNUGAN-NTSWFWBYSA-N	174.225	-0.586	30	40	ABEB	
C#CCN1C(=O)C=CC1=O	36333668	OBYJFWVFCFYKNY-UHFFFAOYSA-N	135.122	-0.455	30	40	ABEB	in-vitro
O=[S@]1OC[C@@H](CF)O1	68590959	SJIDOEUWSBWFOJ-KQONEMSQSA-N	140.135	-0.050	30	40	ABEB	
CC(C)(S)[C@H](N)C(N)=O	4771372	FWPDVPUCRQUKPK-GSVOUGTGSA-N	148.231	-0.493	30	40	ABEB	
N#CCn1cc(N)cn1	19810571	XMHXCZMZXXAHRY-UHFFFAOYSA-N	122.131	-0.011	30	40	ABEB	
N#Cc1cn[nH]n1	4531247	UVQSQWZYJWNHSU-UHFFFAOYSA-N	94.077	-0.324	30	40	ABEB	
N/C(CN1CCCC1=O)=N\O	13116400	FPGFTKAHXLCUKV-UHFFFAOYSA-N	157.173	-0.645	30	40	ABEB	
C=CCC1C(=O)NC(=O)NC1=O	1696692	JLXDSDWQIIJSHV-UHFFFAOYSA-N	168.152	-0.455	30	40	ABEB	
CC(=O)C(=[N+]=[N-])C(=O)N(C)CCC#N	5940573	CYEQKJFEFACFAD-UHFFFAOYSA-N	194.194	-0.382	30	40	ABEB	
CS(=O)(=O)CCOCCC#N	217742983	UWOVFMADCCLRST-UHFFFAOYSA-N	177.225	-0.039	30	40	ABEB	
N#Cc1nnn[nH]1	5112506	CKDZEXUCUNHQIY-UHFFFAOYSA-N	95.065	-0.929	30	40	ABEB	
N#CNC1=NCN(CCS)CN1	19330805	IWBAVEGATLFGCP-UHFFFAOYSA-N	185.256	-0.837	30	40	ABEB	
C#CCOCCCN	55346110	LISPQCAYQQEBAS-UHFFFAOYSA-N	113.160	-0.015	30	40	ABEB	
C[N+](C)(C)CCNC(=O)/C=N/O	20275771	XFUQAMIAEFTNLN-UHFFFAOYSA-O	174.224	-0.731	30	40	ABEB	
N#CCN1CC[C@@H](CO)C1	51886639	ZQGQJJHBWRMSAU-SSDOTTSWSA-N	140.186	-0.176	30	40	ABEB	
C#C[C@@]1(O)CCN(C)C1	83052679	JQECONUSRDRNSH-SSDOTTSWSA-N	125.171	-0.314	30	40	ABEB	
CS(=O)(=O)[C@@H]1C[C@H]1C=O	217758793	YYKUJEGIMUQUIR-CRCLSJGQSA-N	148.183	-0.382	30	40	ABEB	
O=C1C/C(=N\O)NC(O)=N1	39053714	IBAKVXSSQLGTST-UHFFFAOYSA-N	143.102	-0.792	30	40	ABEB	
O=P(O)(O)NCCS	95079751	JHBJEBQVXQFYOL-UHFFFAOYSA-N	157.131	-0.402	30	40	ABEB	
CCOC(=O)/C(C)=N/Nc1nnn[nH]1	104131548	NXQWAZZMMXYKTJ-QPJJXVBHSA-N	198.186	-0.449	30	40	ABEB	
N/C(=N\O)c1cccc[n+]1[O-]	44137237	ZTRUGGRWJFSFFF-UHFFFAOYSA-N	153.141	-0.586	30	40	ABEB	in-vitro
CC1(C)C(=O)NC(=O)N1CC#N	68590416	ZPPPTNFEUBIOKO-UHFFFAOYSA-N	167.168	-0.160	30	40	ABEB	in-vitro
C#C[C@H]1C[C@@]1(N)C(=O)O	219147010	PFLOPDCHKACRDW-NJGYIYPDSA-N	125.127	-0.578	30	40	ABEB	
Cn1ccnc(N2CC(C#N)C2)c1=O	390830360	KNQXGTSVPKCLGY-UHFFFAOYSA-N	190.206	-0.260	30	40	ABEB	
N#C/C(=N\Nc1ncn[nH]1)[N+](=O)[O-]	5005026	YFYWEONKXXAPCS-FPYGCLRLSA-N	181.115	-0.670	30	40	ABEB	
C#CC(=O)NCC	34741037	FZJYKFBXZVSIRY-UHFFFAOYSA-N	97.117	-0.244	30	40	ABEB	
O/N=C/c1c(O)ncnc1O	1857788502	FIABSTHYYTZLPA-UNXLUWIOSA-N	155.113	-0.304	30	40	ABEB	
N#Cc1c(N)nc[nH]c1=O	34171580	GKNRELVWAMNDAS-UHFFFAOYSA-N	136.114	-0.776	30	40	ABEB	
N#C[C@H]1CN[C@@H](C(=O)O)C1	96125909	ZMDXRGOZLRLRQN-CRCLSJGQSA-N	140.142	-0.427	30	40	ABEB	
Cn1cc(/C=N/NC(N)=S)cn1	36379868	PNVMXCWPCKOFKI-KRXBUXKQSA-N	183.240	-0.413	30	40	ABEB	in-vitro
C=CCNC(=O)NC(=O)CC#N	37625981	UDPYVMGMNUXMPN-UHFFFAOYSA-N	167.168	-0.088	30	40	ABEB	
CO/N=C1\CNC[C@@H]1CN	1420567	YZBFISOEIGOFAF-XRNQXKHXSA-N	143.190	-0.833	30	40	ABEB	in-vitro
CC#CCOC[C@@H](O)CO	5601237	QFYLLSCVPVIPBH-ZETCQYMHSA-N	144.170	-0.621	30	40	ABEB	
CO/N=C(\C#N)C(=N)N	39386420	WDNKUEPVRIQPAW-FPYGCLRLSA-N	126.119	-0.552	30	40	ABEB	
N#Cc1cnnnc1	95831017	LKIQJYQAFUOZPN-UHFFFAOYSA-N	106.088	-0.257	30	40	ABEB	
O/N=C1\C[C@@H](O)Cc2nonc21	100710064	PABXNIVMTDYVDL-AMBGBCQPSA-N	169.140	-0.445	30	40	ABEB	
COCCn1cc(C#N)c(=O)[nH]c1=O	2571506	PIUAIMWPULARFX-UHFFFAOYSA-N	195.178	-0.945	30	40	ABEB	
N=C(N)N/N=C\COc1cccnc1	5615477	YEVGCVWGCSDSGS-QCDXTXTGSA-N	193.210	-0.071	30	40	ABEB	
NC(N)=N/N=C\c1ccncc1	6537052	NCQGVVAEVIWCSK-WZUFQYTHSA-N	163.184	-0.311	30	40	ABEB	
CCOC(=O)Cn1ncc(C#N)c1N	57218712	NSSNKNRHCAMPTJ-UHFFFAOYSA-N	194.194	-0.100	30	40	ABEB	
Cc1n[nH]c2c(C#N)c(N)nn2c1=O	100184218	RIVIGRHZIQFABI-UHFFFAOYSA-N	190.166	-0.820	30	40	ABEB	
N/C(CN1CCSCC1)=N\O	20257357	PFBBGROSVHNQRQ-UHFFFAOYSA-N	175.257	-0.218	30	40	ABEB	in-vitro
CCC[C@@]1(C=O)NC(=O)N(C)C1=O	1634254	SVKZCYXUUHUDLJ-QMMMGPOBSA-N	184.195	-0.094	30	40	ABEB	
CN(C)C1(C#N)COC1	95630320	NJGQPBXFQSJJTO-UHFFFAOYSA-N	126.159	-0.159	30	40	ABEB	
C[C@@](C#N)(CO)/N=N\[C@](C)(C#N)CO	100523482	VUDVPVOIALASLB-HXJAVRHZSA-N	196.210	-0.012	30	40	ABEB	
CN1CCC(=O)[C@H](C=O)C1	146103489	JDYGMNLTCNHQRH-LURJTMIESA-N	141.170	-0.294	30	40	ABEB	
CC(=O)N1CCN(CC#N)CC1	19428583	ZIWMVSSFCVHWIU-UHFFFAOYSA-N	167.212	-0.326	30	40	ABEB	in-vitro
N#CCN1CC(=O)C1	199553957	YIOCIRFUFHTTDV-UHFFFAOYSA-N	110.116	-0.605	30	40	ABEB	
CC(=O)O[C@H]1C(=O)C=C(C)OC1=O	1716731	VPOWFCFQNHOSJZ-ZETCQYMHSA-N	184.147	-0.052	30	40	ABEB	
N#CCc1cn[nH]n1	26507092	LLYYGGJNUONTEA-UHFFFAOYSA-N	108.104	-0.129	30	40	ABEB	
O=C[C@@H](O)CN1CCCC1	5841025	KTGTUOUQPWDKIM-ZETCQYMHSA-N	143.186	-0.358	30	40	ABEB	
CN(C)/C(=N\O)c1nonc1N	3043877	CEOCAUMQZJIHCH-ALCCZGGFSA-N	171.160	-0.651	30	40	ABEB	
Cc1nc(O)c(/C=N/O)c(=O)[nH]1	5009414	OKEOMRQFEOYORJ-FARCUNLSSA-N	169.140	-0.408	30	40	ABEB	
O=C(NO)[C@@H]1CCCN1	34499753	KYQJQGXEBNURRW-BYPYZUCNSA-N	130.147	-0.756	30	40	ABEB	in-vitro
O=C[C@H]1CCOC1=O	39617016	YVWPGWMYXNVKQV-SCSAIBSYSA-N	114.100	-0.252	30	40	ABEB	
O=C[C@@H]1C[C@H]1C(=O)O	5157270	VOVAKSXCTQYGIH-IUYQGCFVSA-N	114.100	-0.094	30	40	ABEB	
C[n+]1ccn(C/C(O)=N/O)c1	17138738	XLLPTIPTMNFGMD-UHFFFAOYSA-O	156.165	-0.342	30	40	ABEB	
O=C1C=C(CO)OCC1=O	100208704	YKEKHNWEUINKJV-UHFFFAOYSA-N	142.110	-0.969	30	40	ABEB	in-vitro
C=CCN1C(=O)CNC1=O	1408334	QHWUAGOQTZKGMF-UHFFFAOYSA-N	140.142	-0.276	30	40	ABEB	
N#C[C@]12C[C@]1(C#N)C(=O)NC2=O	100018019	OBZYXZZEDIFHRY-BQBZGAKWSA-N	161.120	-0.934	30	40	ABEB	
CCOCCOS(C)(=O)=O	34452562	NUJFCQFIGKZNJF-UHFFFAOYSA-N	168.214	-0.001	30	40	ABEB	
N#Cc1nnc2ccnn2c1O	6500024	LJRAMGXIUJABOL-UHFFFAOYSA-N	161.124	-0.298	30	40	ABEB	
CS(=O)(=O)c1ncnc(O)c1C#N	57352277	JSUSEIDPFNBCSE-UHFFFAOYSA-N	199.191	-0.543	30	40	ABEB	
N#CCC(=O)NN1C(=O)CCC1=O	59947100	JQDJSSYURZFTRK-UHFFFAOYSA-N	181.151	-0.920	30	40	ABEB	
C=CCn1cc(CN)nn1	62289251	NFHRRGLEQJEVHL-UHFFFAOYSA-N	138.174	-0.077	30	40	ABEB	
NC(N)=N/N=C/c1ccccc1O	4685302	RRWSDYNYJQHNKL-VZUCSPMQSA-N	178.195	-0.001	30	40	ABEB	
C/C(=N\N=C(N)N)c1c[nH]nc1C	16942341	ZUCUGLJWCLRUAB-LFYBBSHMSA-N	180.215	-0.284	30	40	ABEB	
N#Cc1c(N)nc(N)c(C#N)c1C#N	20057854	YBMVCANJDNERTC-UHFFFAOYSA-N	184.162	-0.139	30	40	ABEB	
C[C@@H](C#N)NS(C)(=O)=O	40362711	DDQHQHNZCSSWLY-BYPYZUCNSA-N	148.187	-0.552	30	40	ABEB	
N#CCn1cc(CN)cn1	63169644	PPIWXKMMHHKHDV-UHFFFAOYSA-N	136.158	-0.135	30	40	ABEB	
O/N=C1\N=C(O)C(O)=N\C1=N/O	18173669	SCKFROVNGJHVLS-UHFFFAOYSA-N	172.100	-0.512	30	40	ABEB	
N#Cc1ccc(S(N)(=O)=O)c(N)c1	82986885	MIRLMGWYXXOHNG-UHFFFAOYSA-N	197.219	-0.212	30	40	ABEB	
N#CCNO	22636762	ZFEALYQDYUPIGS-UHFFFAOYSA-N	72.067	-0.511	30	40	ABEB	
Cn1cc(/C=N/N)nn1	72220883	IXHXJTMXMGSUQS-QHHAFSJGSA-N	125.135	-0.892	30	40	ABEB	
Cn1nnnc1/C=N/O	96509954	LUPFKLHOXWMNHA-DUXPYHPUSA-N	127.107	-0.982	30	40	ABEB	
N#C[C@@]12C[C@@]1(C#N)C(=O)N=C2N	100223758	FJCRDVCMVAGZEN-RNFRBKRXSA-N	160.136	-0.693	30	40	ABEB	
C#CCN(C)CCO	1639901	FKPAVGPHHCZBEB-UHFFFAOYSA-N	113.160	-0.456	30	40	ABEB	in-vitro
COC(=O)/C(C#N)=N\O	100273924	ZTUBRMAHOKWHCL-UTCJRWHESA-N	128.087	-0.487	30	40	ABEB	
N#Cc1cnc2ncnn2c1O	6658038	HKRYHQURLNQOIY-UHFFFAOYSA-N	161.124	-0.298	30	40	ABEB	
CCCN/C(N)=N/[N+](=O)[O-]	25623935	AOLJDEHIPWXXAE-UHFFFAOYSA-N	146.150	-0.508	30	40	ABEB	
C#CCNC(=O)c1csnn1	82238151	RZLNXIUCZHHZOP-UHFFFAOYSA-N	167.193	-0.099	30	40	ABEB	
C=CC(=O)C(=O)O	5157512	DGUBLKUCHAAUFT-UHFFFAOYSA-N	100.073	-0.174	30	40	ABEB	in-vitro
CCOC(=O)/C(O)=N/c1ncn[nH]1	5828424	QWRCBKZTRVMCCC-UHFFFAOYSA-N	184.155	-0.044	30	40	ABEB	
N#Cc1cccn2nnnc12	1590220	DVFBBMNOLAGSCW-UHFFFAOYSA-N	145.125	-0.004	30	40	ABEB	
C=CCNC(=S)N(C)CCO	6638073	JNFYIJLYRZRBOB-UHFFFAOYSA-N	174.269	-0.029	30	40	ABEB	
CN(C)C[C@@](C)(N)C#N	45175661	FCAWIDJUWFMBJU-LURJTMIESA-N	127.191	-0.211	30	40	ABEB	in-vitro
C#CC[C@H]1NC(=O)NC1=O	98095464	DGBBEOKBIXFOPB-SCSAIBSYSA-N	138.126	-0.782	30	40	ABEB	in-vitro
N#CCc1ncnc(N)n1	199744626	RNJZTQPJTWQOLQ-UHFFFAOYSA-N	135.130	-0.480	30	40	ABEB	
CCc1c(N)cc(C#N)n1CC(N)=O	225857224	BTHQWGSPGAOQFL-UHFFFAOYSA-N	192.222	-0.010	30	40	ABEB	
COC(=O)[C@@H](N)C#N	78724317	CMCVOLORCOVKGB-VKHMYHEASA-N	114.104	-0.990	30	40	ABEB	in-vitro
NOC(=O)CS	80545584	JYAVWXRMOOCSOD-UHFFFAOYSA-N	107.134	-0.667	30	40	ABEB	
CCOC(=O)C1=C(C)NCC1=O	100223169	VPWDRAAMDXENLC-UHFFFAOYSA-N	169.180	-0.004	30	40	ABEB	
Cn1cnnc1CC#N	213541432	SMYZXWSCBMNXJX-UHFFFAOYSA-N	122.131	-0.119	30	40	ABEB	
CC1=C/C(=N\O)NC1=O	14593178	IPCRXJIEGNBCCT-UHFFFAOYSA-N	126.115	-0.150	30	40	ABEB	biogenic,in-vitro
COCCCS(=O)(=O)CC#N	82629753	MNOLJIROPVAKBD-UHFFFAOYSA-N	177.225	-0.039	30	40	ABEB	in-vitro
CN1CC[C@@H]2O[C@@H]2/C1=N\C#N	104216159	XGVWDEGZGPWUGQ-NBGRRRCISA-N	151.169	-0.031	30	40	ABEB	
CS(=O)(=O)[C@@H]1CC[C@@](N)(C#N)C1	217934401	JWGHHSGPIHXRHH-RQJHMYQMSA-N	188.252	-0.195	30	40	ABEB	
C[N+](C)(C)CCOS(C)(=O)=O	1558045	HRBHCOBUMWVPFC-UHFFFAOYSA-N	182.265	-0.331	30	40	ABEB	
O=[N+]([O-])C(=[N+]([O-])O)[n+]1ccccc1	19331091	PFGLZSJWNVWOIX-UHFFFAOYSA-N	184.131	-0.646	30	40	ABEB	
N#C/N=C1\CCCN1CC(=O)NC=O	5480286	CGRSCZSEEIETFF-JXMROGBWSA-N	194.194	-0.766	30	40	ABEB	
CCOC(=O)Cn1[nH]cc(C#N)c1=N	100819857	BVNOSVQPRONPFD-UHFFFAOYSA-N	194.194	-0.270	30	40	ABEB	
N#Cc1c[n+]([O-])cn1O	5567163	YAPFWYYHORIUTF-UHFFFAOYSA-N	125.087	-0.770	30	40	ABEB	
C=C1C[C@H](N)[C@@H]1C(=O)O	27442963	SGMZRDANDOGMOK-CRCLSJGQSA-N	127.143	-0.026	30	40	ABEB	
C[C@H]1S/C(=N/CO)NC1=O	6930187	MTHFXFNJIGCLGC-GSVOUGTGSA-N	160.198	-0.456	30	40	ABEB	
C=C(C(=O)O)[C@@H](N)C(=O)O	1580046	UAMWJYRYDNTFAQ-GSVOUGTGSA-N	145.114	-0.961	30	40	ABEB	
CN(C)/C(N)=N/c1ncccn1	6371819	NSOMAUOFFPXTCX-UHFFFAOYSA-N	165.200	-0.016	30	40	ABEB	
N/C(CCNC1CC1)=N\O	70603447	HKJNEXOWMNURTR-UHFFFAOYSA-N	143.190	-0.125	30	40	ABEB	
CCCC[C@@]1(C=O)NC(=O)NC1=O	1602395	NIEJUAWTRIVLJF-QMMMGPOBSA-N	184.195	-0.046	30	40	ABEB	
COCCn1ccc(C(=O)NO)n1	96527711	ZOSOILQPZQCSSR-UHFFFAOYSA-N	185.183	-0.352	30	40	ABEB	
COC[C@@H](O)CC#N	1659773	VINMGQFONSAFIQ-YFKPBYRVSA-N	115.132	-0.093	30	40	ABEB	
CO[C@H]1O[C@@H](OC)[C@H](O)[C@@H]1C#N	252516172	QLHMNQHIGWCKCH-BNHYGAARSA-N	173.168	-0.538	30	40	ABEB	
CC(C)(O)/C(N)=N/O	2547154	WNNSNZSHDOGSHA-UHFFFAOYSA-N	118.136	-0.496	30	40	ABEB	
C/C(CCO)=N/NC(N)=S	17352242	YVSVACHPRHKOBL-DAXSKMNVSA-N	161.230	-0.422	30	40	ABEB	
COCC(=O)NC[C@@H]1CO1	95096866	BLNKJRCTIHJERI-RXMQYKEDSA-N	145.158	-0.852	30	40	ABEB	
Cc1no[n+]([O-])c1/C=N/N(C)C	85720	YVJNHOQBUQVHQH-QPJJXVBHSA-N	170.172	-0.488	30	40	ABEB	
C[C@@H](C#N)CN1N=C(N)CC1=O	2171528	RKGCSPZMFKMVKO-YFKPBYRVSA-N	166.184	-0.349	30	40	ABEB	
CC(C)n1cc(C#N)c(=O)[nH]c1=O	161380	OKKOFTSDDHQKNW-UHFFFAOYSA-N	179.179	-0.011	30	40	ABEB	
N#CCOS(=O)(=O)O	4683031	CFGYCTVTWAADQP-UHFFFAOYSA-N	137.116	-0.671	30	40	ABEB	
O=CCC=O	5178380	WSMYVTOQOOLQHP-UHFFFAOYSA-N	72.063	-0.226	30	40	ABEB	endogenous,in-man
CSc1nc(N)[nH]c(=O)c1C#N	8672884	DKCSAMDSKUVODZ-UHFFFAOYSA-N	182.208	-0.054	30	40	ABEB	
CS(=O)(=O)N1CCC[C@H]1C#N	12481019	NEIYATXHXDDTCT-LURJTMIESA-N	174.225	-0.066	30	40	ABEB	in-vitro
N/C(Cn1ccc([N+](=O)[O-])n1)=N\O	35316222	PFFWTLKTZNRXKD-UHFFFAOYSA-N	185.143	-0.462	30	40	ABEB	
C#CCCNC1COC1	69769389	NOOGOFXIJNDWRH-UHFFFAOYSA-N	125.171	-0.002	30	40	ABEB	
N#Cc1ccc(=O)[nH]n1	82447371	ZZONMTHZRYNTMT-UHFFFAOYSA-N	121.099	-0.358	30	40	ABEB	
CS(=O)(=O)C[C@@H]1C[C@@]1(C#N)CO	96525570	BKKZYSCHPMOJJJ-NKWVEPMBSA-N	189.236	-0.447	30	40	ABEB	
Cn1nc(CC#N)c(C#N)c1N	150131	AKNBVYKHUHEZDT-UHFFFAOYSA-N	161.168	-0.060	30	40	ABEB	in-vitro
N#CCC1(O)CNC1	85879618	IZKZGFSAIUSQTP-UHFFFAOYSA-N	112.132	-0.766	30	40	ABEB	in-vitro
CC(=O)OS(C)(=O)=O	1605890	SMQSMQUBQPWGAO-UHFFFAOYSA-N	138.144	-0.491	30	40	ABEB	in-vitro
C[C@@H](O)COCC#CCO	6036675	GFDLMAQAFYECMB-SSDOTTSWSA-N	144.170	-0.621	30	40	ABEB	
CCS(=O)(=O)[C@@H]1C[C@]1(C#N)CO	217964624	PNXOESANRMPWEB-RQJHMYQMSA-N	189.236	-0.304	30	40	ABEB	
CN(C)/C(N)=N/O	4504088	DIYFQRUFGISDQH-UHFFFAOYSA-N	103.125	-0.748	30	40	ABEB	in-vitro
CCO/N=C(\c1nonc1N)N(C)C	16016234	WLDGRHYHMJENMH-YRNVUSSQSA-N	199.214	-0.089	30	40	ABEB	
CC/N=C(\N)NC#N	31791499	IKKZUUMAGYBBFE-UHFFFAOYSA-N	112.136	-0.608	30	40	ABEB	in-vitro
N#C[C@]12CNC[C@H]1CN=N2	59727524	QHGMOEAFLAPJQX-WDSKDSINSA-N	136.158	-0.066	30	40	ABEB	
N#C[C@@]1(N)CCOC1	70971075	DESOQXQPWQVATO-YFKPBYRVSA-N	112.132	-0.372	30	40	ABEB	in-vitro
O=C1C=CN[C@@H]2C(=O)C=CN[C@H]12	5372940	CSDOFISBOJSDKO-HTQZYQBOSA-N	164.164	-0.904	30	40	ABEB	
O=CC(C=O)n1cc([N+](=O)[O-])cn1	1103248	BWLKVNQNFMXQEL-UHFFFAOYSA-N	183.123	-0.270	30	40	ABEB	
CC(=O)ON1C(=O)C=CC1=O	1762949	CNQULYDFCRJTKV-UHFFFAOYSA-N	155.109	-0.611	30	40	ABEB	
CN1C[C@@H](C=O)CC1=O	95098422	KYJBHEXXMLSDOT-YFKPBYRVSA-N	127.143	-0.336	30	40	ABEB	
C#CCc1c(C)nc(N)[nH]c1=O	1391371	JXNPWSZLCOTXSA-UHFFFAOYSA-N	163.180	-0.164	30	40	ABEB	
C#CCCC(N)=O	34516281	KNEPBZMJMJUNQX-UHFFFAOYSA-N	97.117	-0.115	30	40	ABEB	
C#CC[C@H]1COCCN1	104625997	VOUWGBLDIMPJOU-ZETCQYMHSA-N	125.171	-0.002	30	40	ABEB	
O=C1C=C[C@]2(O)CC(=O)O[C@@H]2C1	14723545	USTIRZSUTZHBAK-SVRRBLITSA-N	168.148	-0.438	30	40	ABEB	biogenic
CN(C)CC#CCO	1684219	KBXCIUVDXLQDNM-UHFFFAOYSA-N	113.160	-0.456	30	40	ABEB	
N#CCN(CC#N)[N+](=O)[O-]	1724608	QZRLVTAIVZRZQH-UHFFFAOYSA-N	140.102	-0.473	30	40	ABEB	
N#Cc1cnc(N)c(C(N)=O)c1	39065706	PIQVBJMLBZOXNB-UHFFFAOYSA-N	162.152	-0.366	30	40	ABEB	
O=CCc1nnco1	91305935	BSEXVEXEJBKPTB-UHFFFAOYSA-N	112.088	-0.189	30	40	ABEB	
O=C1C=C[C@@H]2CO[C@H]1O2	78172	HITOXZPZGPXYHY-XINAWCOVSA-N	126.111	-0.133	30	40	ABEB	
N#CCCc1nc(N)nc(N)n1	1586441	WKDLAFCZWQWJGY-UHFFFAOYSA-N	164.172	-0.508	30	40	ABEB	
N#CC[C@H](O)CC(N)=O	2581357	JGNICYPMHKZAGS-BYPYZUCNSA-N	128.131	-0.864	30	40	ABEB	
N=C1C=C(N)C(=O)c2[nH]c(=O)ccc21	8627302	ANVZLQYKEGNGGD-UHFFFAOYSA-N	189.174	-0.218	30	40	ABEB	in-vitro
CN1CCC(=NNC(N)=S)CC1	22025287	IEPWENLSHMFUNC-UHFFFAOYSA-N	186.284	-0.099	30	40	ABEB	
C#CC(=O)OCC#CCOC(=O)C#C	5328497	NYTVPHFBPXCEFK-UHFFFAOYSA-N	190.154	-0.657	30	40	ABEB	
N/C(CCN1CCOCC1)=N\O	13116163	VGMYEKAPTYTGAL-UHFFFAOYSA-N	173.216	-0.545	30	40	ABEB	in-vitro
C[C@H](CC#N)NN	22995825	PSXXNWCPDFFHMI-SCSAIBSYSA-N	99.137	-0.248	30	40	ABEB	
CC1=NNC(=O)[C@H]1/C=N/O	100925888	DAYGIUIWSBPBJU-YUPOIEMOSA-N	141.130	-0.432	30	40	ABEB	
Cn1nnc(C#N)n1	148719143	YJHCYACRUYYBSU-UHFFFAOYSA-N	109.092	-0.918	30	40	ABEB	
CCOC(=O)/C(C)=N/N	17000070	NIYVZRKZUJAEJI-QPJJXVBHSA-N	130.147	-0.116	30	40	ABEB	
N/C(=N/O)c1ccc(C(=O)NO)nc1	32911334	BNCMEOCJBZUAFC-UHFFFAOYSA-N	196.166	-0.705	30	40	ABEB	
Cc1nnsc1/C(N)=N/O	91695985	CUIHLNVITGSTHN-UHFFFAOYSA-N	158.186	-0.059	30	40	ABEB	
CNC(=O)/C(C)=N\O	102506438	KJDXTAXSTVFOEX-UTCJRWHESA-N	116.120	-0.418	30	40	ABEB	
CN1C(=O)NC(=O)[C@@]1(C)C=O	2041864	GZQIJLVWCJNGSL-ZCFIWIBFSA-N	156.141	-0.874	30	40	ABEB	
CC1(C)[C@@H](C#N)C(=O)NC(=O)[C@H]1C#N	15878362	WNUGDXSWWKZTSV-OLQVQODUSA-N	191.190	-0.051	30	40	ABEB	in-vitro
O=C1OCC/C1=N\O	16890048	ZIUSAIUIKKGDOW-HWKANZROSA-N	115.088	-0.237	30	40	ABEB	
CC(=O)N=C(NC(C)=O)n1cccn1	1857784155	GVVKBLNMNAPGGW-UHFFFAOYSA-N	194.194	-0.230	30	40	ABEB	
CS(=O)(=O)OCCF	1683838	DLFIXPTUMHDGCB-UHFFFAOYSA-N	142.151	-0.068	30	40	ABEB	in-vitro
O=C(O)C=[N+]([O-])O	5380623	AZLGKMJZIFAEST-UHFFFAOYSA-N	105.049	-0.959	30	40	ABEB	
CCOC(=O)/C(C)=N/NC(N)=S	5574173	OUNHTCAKLIJWQW-XBXARRHUSA-N	189.240	-0.241	30	40	ABEB	
CCOCN1COCN/C1=N\C#N	5810828	OIJFDMIFPSAOCG-UHFFFAOYSA-N	184.199	-0.346	30	40	ABEB	
O=C1CC/C(=N/O)C(=O)/C1=N\O	104353368	LPVPNKSZKXPBFX-IPXBKODISA-N	170.124	-0.421	30	40	ABEB	
Cc1[nH]nc(C(=O)NO)c1N	4984270	VRRKEDAUTZVCKY-UHFFFAOYSA-N	156.145	-0.581	30	40	ABEB	
N#Cc1ccnc(S(N)(=O)=O)c1	43674148	RLKJGADWGKBXSV-UHFFFAOYSA-N	183.192	-0.399	30	40	ABEB	
CS(=O)(=O)[C@@H]1C[C@]1(C#N)CO	217955270	YDEILFGJIUGEGO-RITPCOANSA-N	175.209	-0.694	30	40	ABEB	
N#Cc1n[nH]c(N)n1	19802969	ABNCJPUPSBOIDL-UHFFFAOYSA-N	109.092	-0.741	30	40	ABEB	
N#Cc1cnn(CC(=O)O)c1N	70824740	NTZWEJVVSHMYJV-UHFFFAOYSA-N	166.140	-0.578	30	40	ABEB	
C[C@@H](C(N)=O)[N+](=O)[O-]	100363470	KJJJZRCCFODWCZ-REOHCLBHSA-N	118.092	-0.863	30	40	ABEB	
C[n+]1cccc(/C=N/O)c1N	95115857	HBNFMGWZWWGXLD-WEVVVXLNSA-O	152.177	-0.099	30	40	ABEB	
COC(=O)[C@@H]1C(=O)C=CN(C)C1=O	575629268	OCLPHXPAGSNPQU-ZCFIWIBFSA-N	183.163	-0.670	30	40	ABEB	
C[C@H](C#CCN(C)C)OCCO	5531344	QCYPDRWRMLRKDR-SECBINFHSA-N	171.240	-0.051	30	40	ABEB	
CCOC(=O)C1=NOC(=O)C1	12398478	AFHIFVBPNXBVQL-UHFFFAOYSA-N	157.125	-0.148	30	40	ABEB	
N#Cc1ncn(Cc2ncccn2)n1	61842869	VOAIKSXYUCAIEJ-UHFFFAOYSA-N	186.178	-0.012	30	40	ABEB	
N#CCn1cc([N+](=O)[O-])nn1	108282368	KYZLFBDRCZSVRD-UHFFFAOYSA-N	153.101	-0.290	30	40	ABEB	
N#C[C@H]1CC(C(N)=O)=NO1	34929231	DTSRKLQAXDCKQU-GSVOUGTGSA-N	139.114	-0.860	30	40	ABEB	
N#CCCCN1CC(O)C1	70839933	WDDPHAWGTCFWRZ-UHFFFAOYSA-N	140.186	-0.033	30	40	ABEB	
C=C[C@H](CO)N1CC1	2045143	NQOBJJFPVZWAQK-ZCFIWIBFSA-N	113.160	-0.151	30	40	ABEB	
C[C@H](C#N)C(N)=O	2048670	DASYJICSSLWYAG-GSVOUGTGSA-N	98.105	-0.369	30	40	ABEB	
N#CC[C@@H]1CC(C(N)=O)=NO1	34929249	SODCFPAICVILRM-SCSAIBSYSA-N	153.141	-0.470	30	40	ABEB	
N/C(=N\O)[C@@H]1CCCCN1	70286923	CRLUMDXTQRWLGE-YFKPBYRVSA-N	143.190	-0.125	30	40	ABEB	in-vitro
C#Cc1cnn(CC(=O)N(C)C)c1	216424686	PRJHQCNXGNNWNR-UHFFFAOYSA-N	177.207	-0.047	30	40	ABEB	
CO[C@H]1O[C@@H](OC)[C@@H](O)[C@@H]1C#N	217702430	QLHMNQHIGWCKCH-ZTYPAOSTSA-N	173.168	-0.538	30	40	ABEB	
N#C[C@@]1(CO)CSCCN1	238689804	FHQOPQWMOXTLBW-ZCFIWIBFSA-N	158.226	-0.423	30	40	ABEB	
N/C(CC/C(N)=N\O)=N/O	16082807	LHYIWYMOHCIQRH-UHFFFAOYSA-N	146.150	-0.741	30	40	ABEB	in-vitro
CSc1nn(C(N)=O)c(N)c1C#N	5676567	NQKOZXAKLHNOLC-UHFFFAOYSA-N	197.223	-0.014	30	40	ABEB	
C/C=c1\oc(N)c(C#N)c1=C(C#N)C#N	78550147	REHAJYYGJYIRDY-WAPJZHGLSA-N	198.185	-0.268	30	40	ABEB	
N#C[C@H]1NCC[C@@H]1O	261282722	VXFFSEDPQXQYAG-UHNVWZDZSA-N	112.132	-0.767	30	40	ABEB	
N#Cc1no[n+]([O-])c1C#N	1304684	VTSBIKDWXIRAAH-UHFFFAOYSA-N	136.070	-0.949	30	40	ABEB	
O/N=C/C=N/O	18120428	LJHFIVQEAFAURQ-ZPUQHVIOSA-N	88.066	-0.094	30	40	ABEB	
N#CCN1CCC[C@@H](O)C1	38258346	FGVSVENNNSZEBR-SSDOTTSWSA-N	140.186	-0.033	30	40	ABEB	
NC(N)=Nc1cc(Cl)nc(N)n1	39290257	OFNBTXIKNJCAAZ-UHFFFAOYSA-N	186.606	-0.383	30	40	ABEB	
N#Cc1n[nH]nc1C#N	31351513	IVANFNGOSJTZFM-UHFFFAOYSA-N	119.087	-0.452	30	40	ABEB	in-vitro
CS/C(N)=N\C(=N)N	78710885	LVMZCNBYTSGGIQ-UHFFFAOYSA-N	132.192	-0.442	30	40	ABEB	in-vitro
C=CCNC(=N)NC(=N)N	6761161	UBJPWXQSHUPNPG-UHFFFAOYSA-N	141.178	-0.820	30	40	ABEB	
C[C@@H]1CS(=O)(=O)O1	5217443	BGWPGTTVDNPPHQ-GSVOUGTGSA-N	122.145	-0.265	30	40	ABEB	
CC(C)(C#N)NNC(N)=S	5713321	ZJQZSFKRWNIUNJ-UHFFFAOYSA-N	158.230	-0.374	30	40	ABEB	
C#CCCN1CCNCC1	19479954	ZWKWOOLQWOHHSL-UHFFFAOYSA-N	138.214	-0.085	30	40	ABEB	in-vitro
N#CCC(=O)N1CCC[C@H]1C(=O)O	82254875	PNGVPFFNWFVCBV-LURJTMIESA-N	182.179	-0.024	30	40	ABEB	
COC1=C(OC)C(=O)C(CO)=CC1=O	1609164	FLYPRNCFASAODM-UHFFFAOYSA-N	198.174	-0.439	30	40	ABEB	
Cc1ccc(/C=N/NC(N)=S)nn1	17020894	VNDQCTSVACRMQB-RUDMXATFSA-N	195.251	-0.048	30	40	ABEB	
N#Cc1cnn2c(=O)cc[nH]c12	100097243	RNUSNWYDLDNGIM-UHFFFAOYSA-N	160.136	-0.106	30	40	ABEB	
CN1CC[C@H]2O[C@@H]2/C1=N\C#N	104216151	XGVWDEGZGPWUGQ-AGDATLSGSA-N	151.169	-0.031	30	40	ABEB	
N#C[C@]1(CO)COC[C@@H]2CCCN21	307641656	IWWGCCUBGNYQKC-IUCAKERBSA-N	182.223	-0.264	30	40	ABEB	
COc1nc(/C=N/O)nn1C	2299920595	SWYDKGNCXDMOLC-ZZXKWVIFSA-N	156.145	-0.368	30	40	ABEB	
NC(=O)C[C@@H]1CO1	2017510	GYHZLNKMZPYTFB-GSVOUGTGSA-N	101.105	-0.739	30	40	ABEB	
NNC(=S)N/N=C\c1ccco1	8579319	GKIIBFCAIUTNGO-YWEYNIOJSA-N	184.224	-0.049	30	40	ABEB	
NC(=S)N/N=C\c1ccc(O)cn1	56693677	LJHGXGDHNOZLFT-KMKOMSMNSA-N	196.235	-0.046	30	40	ABEB	
C=CCOC(=O)N1CC(O)C1	66055314	KBWLCXMSZVKPJA-UHFFFAOYSA-N	157.169	-0.015	30	40	ABEB	
C=CCn1c(N)cc(=O)[nH]c1=O	394623	AKFKDSLOOZBRQP-UHFFFAOYSA-N	167.168	-0.695	30	40	ABEB	in-vitro
C[C@H](C#N)CN1N=C(N)CC1=O	2171525	RKGCSPZMFKMVKO-RXMQYKEDSA-N	166.184	-0.349	30	40	ABEB	
N#Cc1c(N2CCOCC2)n[nH]c1N	3888446	GBLMKEBHZNMGPD-UHFFFAOYSA-N	193.210	-0.300	30	40	ABEB	in-vitro
N#C[C@H]1CNCCN1	33966374	FXGJYEBAJZLAJX-YFKPBYRVSA-N	111.148	-0.929	30	40	ABEB	in-vitro
C#C[C@@]1(O)CCCNC1	83052701	DBXPMYBFLSIFHQ-SSDOTTSWSA-N	125.171	-0.266	30	40	ABEB	
Nc1nnnn1/N=C\c1ccco1	1499434	INBQWCMYIORWDV-YWEYNIOJSA-N	178.155	-0.270	30	40	ABEB	
CNC(=O)OCC1=CC(=O)C=CC1=O	1659943	UEXFGVWMTIXIAZ-UHFFFAOYSA-N	195.174	-0.023	30	40	ABEB	
Cn1c([N+](=O)[O-])cnc1/C=[N+](/C)[O-]	1731597	JPGSNNPGOCFQJD-YWEYNIOJSA-N	184.155	-0.113	30	40	ABEB	
COC(=O)[C@H]1O[C@]1(C)C(=O)OC	32136957	IXJAJAOTVFAFBN-FBCQKBJTSA-N	174.152	-0.510	30	40	ABEB	
COC(=O)C#CCCCO	2583943	UUJLWAJNAHDVMB-UHFFFAOYSA-N	142.154	-0.065	30	40	ABEB	
N#Cc1ncc(CO)cn1	514261205	LXIFTLJESXYRJZ-UHFFFAOYSA-N	135.126	-0.159	30	40	ABEB	
CO/N=C/NOC	4002012	SEDFEEQOMDKFNE-UHFFFAOYSA-N	104.109	-0.273	30	40	ABEB	
O=C(NO)c1ccc(C(=O)NO)o1	5260243	PJWJTAUUGOFUIE-UHFFFAOYSA-N	186.123	-0.482	30	40	ABEB	
C#CC(=O)N1CCC[C@H]1C(=O)O	19473441	WIPABIPHFAHZDB-LURJTMIESA-N	167.164	-0.305	30	40	ABEB	
C#CCNC(=O)NC	104082415	QMWIAYLYKXMVPJ-UHFFFAOYSA-N	112.132	-0.451	30	40	ABEB	
C=CC1(N)COC1	1772820950	JAFZHZFJNYQODY-UHFFFAOYSA-N	99.133	-0.100	30	40	ABEB	
O=C1C=CC(=O)C(CO)=C1	3644194	MTRBCJLZPRDOGJ-UHFFFAOYSA-N	138.122	-0.387	30	40	ABEB	
CCCC/N=C(\S)NN=C(N)N	5782069	ONEPBNWDVWAYAZ-UHFFFAOYSA-N	189.288	-0.150	30	40	ABEB	
C=CCNc1nnnn1C	62939264	MMOKOESRYNQMIO-UHFFFAOYSA-N	139.162	-0.192	30	40	ABEB	
CS(=O)(=O)[C@H]1C[C@@]1(C#N)CO	217955519	YDEILFGJIUGEGO-NTSWFWBYSA-N	175.209	-0.694	30	40	ABEB	
C#CCNCCSc1nnnn1C	22076798	OEDFQSJQENLSDP-UHFFFAOYSA-N	197.267	-0.475	30	40	ABEB	
CC(=O)C=C=O	39258235	BWRFQFVRMJWEQW-UHFFFAOYSA-N	84.074	-0.037	30	40	ABEB	
C=C[C@@H](CO)N1CC1	1677538	NQOBJJFPVZWAQK-LURJTMIESA-N	113.160	-0.151	30	40	ABEB	
CNCCCNC(=O)/C=N/O	2391028	CJCPPWFKRIQBCP-WEVVVXLNSA-N	159.189	-0.828	30	40	ABEB	
CN(C)C(=N[N+](=O)[O-])N(C)C	4804394	ADCHWPWRCMQAJT-UHFFFAOYSA-N	160.177	-0.343	30	40	ABEB	
C#CCCNCC(=O)O	35385711	AQBFRNRQXVNMPX-UHFFFAOYSA-N	127.143	-0.316	30	40	ABEB	
CC/C(=N/O)C(N)=O	16922833	XHFYZDZBAHXYGZ-UTCJRWHESA-N	116.120	-0.288	30	40	ABEB	
C=CCNC(=O)C(=O)Nc1ccn[nH]1	61719296	NWMZEZXCZUQHFC-UHFFFAOYSA-N	194.194	-0.350	30	40	ABEB	
C=CCOC(=O)/C=C\C(=O)NC(N)=O	100365885	CIQGPYSOLICHIH-ARJAWSKDSA-N	198.178	-0.533	30	40	ABEB	
C[C@]1(C(N)=O)CO1	5340725	PDVDUMUGNNQALL-SCSAIBSYSA-N	101.105	-0.739	30	40	ABEB	
O=C1OCC/C1=N/O	100083916	ZIUSAIUIKKGDOW-HYXAFXHYSA-N	115.088	-0.237	30	40	ABEB	
C#C[C@H]1C[C@@]1(N)C(=O)OC	219170675	KIZQEQVTLMGRAH-FSPLSTOPSA-N	139.154	-0.490	30	40	ABEB	
CCOC(=O)[C@@H](CS)NC(C)=O	34550851	MSMRAGNKRYVTCX-ZCFIWIBFSA-N	191.252	-0.016	30	40	ABEB	
C=CCN[C@@H](CC(=O)OC)C(=O)O	238366700	CKSDJJJGXDAWLJ-LURJTMIESA-N	187.195	-0.222	30	40	ABEB	
C#CC[C@H](N)C=O	80641050	RVRJBLBDUUHNFA-YFKPBYRVSA-N	97.117	-0.464	30	40	ABEB	
C[C@H](CN)/C(N)=N/O	70559704	NRGNZCHOILLCNW-GSVOUGTGSA-N	117.152	-0.672	30	40	ABEB	
CN(C)/C=C1/C(=O)CNC1=O	100032854	GOMADGIZFZYNKE-PLNGDYQASA-N	154.169	-0.869	30	40	ABEB	
C=CC[S@@](=O)CC[C@@H](N)C(=O)O	4806129	ZFPOSLRBOMJNCZ-INWYIAFRSA-N	191.252	-0.277	30	40	ABEB	
CCO/N=C(\C)C(N)=O	5048380	DDUMKPVRJMUHLZ-QPJJXVBHSA-N	130.147	-0.116	30	40	ABEB	
C[C@H](C#N)C[C@@H](N)C(=O)O	13355533	SEZZPFFVJITYEI-CRCLSJGQSA-N	142.158	-0.052	30	40	ABEB	
NOC(=O)[C@@H]1CCOC1	39083003	MAIXEXQNYYJHMP-SCSAIBSYSA-N	131.131	-0.560	30	40	ABEB	
C=CCNC(=O)N1CCNC1=O	201132019	UXRWLNHNWAIDMN-UHFFFAOYSA-N	169.184	-0.093	30	40	ABEB	
C=CCn1c(=O)cc(C(=O)O)[nH]c1=O	222647334	VHNHULQLHOAYRG-UHFFFAOYSA-N	196.162	-0.579	30	40	ABEB	
C[C@@H](C#N)CNN	34582001	FDEPXCBPWPUHGC-BYPYZUCNSA-N	99.137	-0.391	30	40	ABEB	in-vitro
NC(=O)/C(=N\O)C1=NCCS1	100796205	QMDBILTVJYJPKL-FPYGCLRLSA-N	173.197	-0.553	30	40	ABEB	
O=[P+](O)O	256056072	XNQULTQRGBXLIA-UHFFFAOYSA-O	80.987	-0.372	30	40	ABEB	
CS(=O)(=O)[C@@H]1CC[C@](N)(C#N)C1	217934249	JWGHHSGPIHXRHH-RNFRBKRXSA-N	188.252	-0.195	30	40	ABEB	
N#CCC(=O)NC#N	35270626	KTZUXSWSWXTCQG-UHFFFAOYSA-N	109.088	-0.503	30	40	ABEB	
COC(=O)c1cn(CC#N)nn1	82018663	RHGOZBLISOCBJF-UHFFFAOYSA-N	166.140	-0.412	30	40	ABEB	
N#CCC(=N)N	22006688	NUPLLTDVHPEUQM-UHFFFAOYSA-N	83.094	-0.164	30	40	ABEB	
N#CCC(=O)N1CCC[C@@H]1C(=O)O	82254874	PNGVPFFNWFVCBV-ZCFIWIBFSA-N	182.179	-0.024	30	40	ABEB	
COC(=O)[C@@H]1C[C@@H](S)CN1	196158545	LDAXEFKQVFCZJY-UHNVWZDZSA-N	161.226	-0.180	30	40	ABEB	
N#CCN1CCC(=O)C1	199553981	FGZXTUQTJSYFTO-UHFFFAOYSA-N	124.143	-0.215	30	40	ABEB	
CC(C)N/C(N)=N/O	13535998	OITVEDMMUMUWTL-UHFFFAOYSA-N	117.152	-0.312	30	40	ABEB	in-vivo
O=[S@@]1OC[C@H](CF)O1	68590964	SJIDOEUWSBWFOJ-SUZIUWRMSA-N	140.135	-0.050	30	40	ABEB	
CS(=O)(=O)[C@H]1C[C@]1(C#N)C=O	217954714	RQEBEYHIFYYCMQ-WDSKDSINSA-N	173.193	-0.488	30	40	ABEB	
CN1CCOC[C@@H]1C#N	40572017	ITRVJNHLHZOHCO-LURJTMIESA-N	126.159	-0.159	30	40	ABEB	in-vitro